Molecule SMILES: CN=C(CC=O)OC=O
Rotational constants A, B, C (GHz): 2.92759, 0.88144, 0.71519
Dipole moment mu (Debye): 1.5332
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1510.8503
Zero-point vibrational energy (Hartree): 0.119744
Internal energy at 0 K (Hartree): -475.047099
Internal energy at 298.15 K (Hartree): -475.037057
Enthalpy at 298.15 K (Hartree): -475.036113
Free energy at 298.15 K (Hartree): -475.083855
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1589.9383785701
Atomization energy at 298.15 K (kcal/mol): -1597.856914641
Atomization enthalpy at 298.15 K (kcal/mol): -1606.7468346441
Atomization free energy at 298.15 K (kcal/mol): -1482.984489592