Molecule SMILES: CC1C(CO)CC1=NO
Rotational constants A, B, C (GHz): 2.33582, 1.09876, 0.85218
Dipole moment mu (Debye): 1.5485
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1398.2541
Zero-point vibrational energy (Hartree): 0.168786
Internal energy at 0 K (Hartree): -440.22793
Internal energy at 298.15 K (Hartree): -440.217929
Enthalpy at 298.15 K (Hartree): -440.216985
Free energy at 298.15 K (Hartree): -440.263084
Heat capacity at 298.15 K (cal/mol K): 36.538
Atomization energy at 0 K (kcal/mol): -1839.4020714841
Atomization energy at 298.15 K (kcal/mol): -1850.9011739091
Atomization enthalpy at 298.15 K (kcal/mol): -1862.1630779321
Atomization free energy at 298.15 K (kcal/mol): -1704.957013216