Molecule SMILES: CC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.58218, 3.1627, 1.81283
Dipole moment mu (Debye): 3.437
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 701.5123
Zero-point vibrational energy (Hartree): 0.12585
Internal energy at 0 K (Hartree): -308.561649
Internal energy at 298.15 K (Hartree): -308.555087
Enthalpy at 298.15 K (Hartree): -308.554143
Free energy at 298.15 K (Hartree): -308.592257
Heat capacity at 298.15 K (cal/mol K): 24.278
Atomization energy at 0 K (kcal/mol): -1514.966113286
Atomization energy at 298.15 K (kcal/mol): -1524.1804554421
Atomization enthalpy at 298.15 K (kcal/mol): -1532.478634458
Atomization free energy at 298.15 K (kcal/mol): -1416.5432091631