Molecule SMILES: CC1(O)C2C3C=CC1C23
Rotational constants A, B, C (GHz): 2.91936, 1.75092, 1.51683
Dipole moment mu (Debye): 0.9931
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 949.1404
Zero-point vibrational energy (Hartree): 0.159536
Internal energy at 0 K (Hartree): -385.858757
Internal energy at 298.15 K (Hartree): -385.85122
Enthalpy at 298.15 K (Hartree): -385.850276
Free energy at 298.15 K (Hartree): -385.889976
Heat capacity at 298.15 K (cal/mol K): 31.536
Atomization energy at 0 K (kcal/mol): -1893.3653354481
Atomization energy at 298.15 K (kcal/mol): -1905.523322323
Atomization enthalpy at 298.15 K (kcal/mol): -1916.192230341
Atomization free energy at 298.15 K (kcal/mol): -1763.700640742