Molecule SMILES: CC1(O)CC1(O)C(N)=O
Rotational constants A, B, C (GHz): 2.46158, 1.48752, 1.1355
Dipole moment mu (Debye): 4.0392
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1116.3285
Zero-point vibrational energy (Hartree): 0.14544
Internal energy at 0 K (Hartree): -476.248452
Internal energy at 298.15 K (Hartree): -476.239045
Enthalpy at 298.15 K (Hartree): -476.238101
Free energy at 298.15 K (Hartree): -476.281888
Heat capacity at 298.15 K (cal/mol K): 36.39
Atomization energy at 0 K (kcal/mol): -1715.9465783331
Atomization energy at 298.15 K (kcal/mol): -1726.040688107
Atomization enthalpy at 298.15 K (kcal/mol): -1736.11660012
Atomization free energy at 298.15 K (kcal/mol): -1593.538397703