Molecule SMILES: CC12CCC1=CC1OC21
Rotational constants A, B, C (GHz): 2.68345, 1.76766, 1.47978
Dipole moment mu (Debye): 1.616
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 976.1989
Zero-point vibrational energy (Hartree): 0.160047
Internal energy at 0 K (Hartree): -385.852528
Internal energy at 298.15 K (Hartree): -385.845077
Enthalpy at 298.15 K (Hartree): -385.844132
Free energy at 298.15 K (Hartree): -385.883899
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1889.4565818871
Atomization energy at 298.15 K (kcal/mol): -1901.6685345361
Atomization enthalpy at 298.15 K (kcal/mol): -1912.336815045
Atomization free energy at 298.15 K (kcal/mol): -1759.8872685491