Molecule SMILES: CC1C2CC3CC3C1O2
Rotational constants A, B, C (GHz): 2.25173, 1.8793, 1.605
Dipole moment mu (Debye): 1.6264
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 987.7365
Zero-point vibrational energy (Hartree): 0.185535
Internal energy at 0 K (Hartree): -387.060759
Internal energy at 298.15 K (Hartree): -387.053324
Enthalpy at 298.15 K (Hartree): -387.052379
Free energy at 298.15 K (Hartree): -387.092135
Heat capacity at 298.15 K (cal/mol K): 30.974
Atomization energy at 0 K (kcal/mol): -2019.7807885521
Atomization energy at 298.15 K (kcal/mol): -2033.7798868331
Atomization enthalpy at 298.15 K (kcal/mol): -2045.634159352
Atomization free energy at 298.15 K (kcal/mol): -1876.8436509871