Molecule SMILES: [NH3+]CC[C-]1OC(=O)C=C1
Rotational constants A, B, C (GHz): 3.48989, 0.85639, 0.71533
Dipole moment mu (Debye): 5.0277
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.1663
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1544.7593
Zero-point vibrational energy (Hartree): 0.146669
Internal energy at 0 K (Hartree): -439.098073
Internal energy at 298.15 K (Hartree): -439.08852
Enthalpy at 298.15 K (Hartree): -439.087576
Free energy at 298.15 K (Hartree): -439.133099
Heat capacity at 298.15 K (cal/mol K): 34.706
Atomization energy at 0 K (kcal/mol): -1758.2582551851
Atomization energy at 298.15 K (kcal/mol): -1768.2613761541
Atomization enthalpy at 298.15 K (kcal/mol): -1778.3372881671
Atomization free energy at 298.15 K (kcal/mol): -1637.1038375371