Molecule SMILES: CC1(O)CC=CC1=NO
Rotational constants A, B, C (GHz): 2.33172, 1.50163, 1.12573
Dipole moment mu (Debye): 1.0444
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1132.1103
Zero-point vibrational energy (Hartree): 0.146341
Internal energy at 0 K (Hartree): -439.06388
Internal energy at 298.15 K (Hartree): -439.054929
Enthalpy at 298.15 K (Hartree): -439.053985
Free energy at 298.15 K (Hartree): -439.097421
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1736.8018399481
Atomization energy at 298.15 K (kcal/mol): -1747.1827213351
Atomization enthalpy at 298.15 K (kcal/mol): -1757.258633348
Atomization free energy at 298.15 K (kcal/mol): -1614.715571435