Molecule SMILES: N=C1CCOC(O1)C=O
Rotational constants A, B, C (GHz): 3.02831, 1.2356, 0.92446
Dipole moment mu (Debye): 2.3245
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1210.2702
Zero-point vibrational energy (Hartree): 0.12387
Internal energy at 0 K (Hartree): -475.033993
Internal energy at 298.15 K (Hartree): -475.025768
Enthalpy at 298.15 K (Hartree): -475.024823
Free energy at 298.15 K (Hartree): -475.067906
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1581.7142456161
Atomization energy at 298.15 K (kcal/mol): -1590.77296554
Atomization enthalpy at 298.15 K (kcal/mol): -1599.6622580341
Atomization free energy at 298.15 K (kcal/mol): -1472.976348551