Molecule SMILES: CN(CC(=O)C=O)C=O
Rotational constants A, B, C (GHz): 3.60226, 0.82978, 0.78526
Dipole moment mu (Debye): 3.1115
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.1133
HOMO-LUMO gap (Hartree): 0.1343
Electronic spatial extent r2 (Bohr^2): 1450.3143
Zero-point vibrational energy (Hartree): 0.120832
Internal energy at 0 K (Hartree): -475.055364
Internal energy at 298.15 K (Hartree): -475.045559
Enthalpy at 298.15 K (Hartree): -475.044614
Free energy at 298.15 K (Hartree): -475.091735
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1595.124740455
Atomization energy at 298.15 K (kcal/mol): -1603.191996159
Atomization enthalpy at 298.15 K (kcal/mol): -1612.0812886531
Atomization free energy at 298.15 K (kcal/mol): -1487.929260512