Molecule SMILES: C1C=CCC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.69575, 1.47145, 1.06297
Dipole moment mu (Debye): 2.5954
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1114.2048
Zero-point vibrational energy (Hartree): 0.123764
Internal energy at 0 K (Hartree): -437.865813
Internal energy at 298.15 K (Hartree): -437.857619
Enthalpy at 298.15 K (Hartree): -437.856675
Free energy at 298.15 K (Hartree): -437.899215
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1612.855634759
Atomization energy at 298.15 K (kcal/mol): -1621.934434971
Atomization enthalpy at 298.15 K (kcal/mol): -1630.824354974
Atomization free energy at 298.15 K (kcal/mol): -1504.0531042671