Molecule SMILES: O=CC12CC3C=CC1C23
Rotational constants A, B, C (GHz): 3.90672, 1.42351, 1.23996
Dipole moment mu (Debye): 2.8982
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1011.7
Zero-point vibrational energy (Hartree): 0.137003
Internal energy at 0 K (Hartree): -384.673933
Internal energy at 298.15 K (Hartree): -384.6669
Enthalpy at 298.15 K (Hartree): -384.665956
Free energy at 298.15 K (Hartree): -384.705397
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1777.729231946
Atomization energy at 298.15 K (kcal/mol): -1788.4263778691
Atomization enthalpy at 298.15 K (kcal/mol): -1797.909293877
Atomization free energy at 298.15 K (kcal/mol): -1661.589238717