Molecule SMILES: O=C1C=C[NH+]2CC[C-]12
Rotational constants A, B, C (GHz): 3.46466, 2.3972, 1.56856
Dipole moment mu (Debye): 7.2874
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1443
Electronic spatial extent r2 (Bohr^2): 792.7687
Zero-point vibrational energy (Hartree): 0.120914
Internal energy at 0 K (Hartree): -362.598243
Internal energy at 298.15 K (Hartree): -362.591943
Enthalpy at 298.15 K (Hartree): -362.590999
Free energy at 298.15 K (Hartree): -362.628602
Heat capacity at 298.15 K (cal/mol K): 24.648
Atomization energy at 0 K (kcal/mol): -1485.4769553401
Atomization energy at 298.15 K (kcal/mol): -1494.855704854
Atomization enthalpy at 298.15 K (kcal/mol): -1503.153256361
Atomization free energy at 298.15 K (kcal/mol): -1384.1480570381