Molecule SMILES: CC1CCN=C(O1)C=O
Rotational constants A, B, C (GHz): 2.58586, 1.35518, 0.92419
Dipole moment mu (Debye): 4.0213
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1251.0529
Zero-point vibrational energy (Hartree): 0.147605
Internal energy at 0 K (Hartree): -439.117523
Internal energy at 298.15 K (Hartree): -439.108991
Enthalpy at 298.15 K (Hartree): -439.108047
Free energy at 298.15 K (Hartree): -439.150957
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1770.4633052351
Atomization energy at 298.15 K (kcal/mol): -1781.1071128931
Atomization enthalpy at 298.15 K (kcal/mol): -1791.183024906
Atomization free energy at 298.15 K (kcal/mol): -1648.309893259