Molecule SMILES: CC1=CC2CCC1(O)C2
Rotational constants A, B, C (GHz): 2.36095, 1.78748, 1.41277
Dipole moment mu (Debye): 1.4728
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1036.8117
Zero-point vibrational energy (Hartree): 0.183892
Internal energy at 0 K (Hartree): -387.110239
Internal energy at 298.15 K (Hartree): -387.101982
Enthalpy at 298.15 K (Hartree): -387.101037
Free energy at 298.15 K (Hartree): -387.142354
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -2050.829933872
Atomization energy at 298.15 K (kcal/mol): -2064.3132197551
Atomization enthalpy at 298.15 K (kcal/mol): -2076.167492274
Atomization free energy at 298.15 K (kcal/mol): -1908.3565254581