Molecule SMILES: O=CC12CC(C1)CCC2
Rotational constants A, B, C (GHz): 3.20713, 1.33117, 1.15795
Dipole moment mu (Debye): 2.8332
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1134.3602
Zero-point vibrational energy (Hartree): 0.184615
Internal energy at 0 K (Hartree): -387.10516
Internal energy at 298.15 K (Hartree): -387.097153
Enthalpy at 298.15 K (Hartree): -387.096209
Free energy at 298.15 K (Hartree): -387.137808
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -2047.6428156611
Atomization energy at 298.15 K (kcal/mol): -2061.2829787941
Atomization enthalpy at 298.15 K (kcal/mol): -2073.137878822
Atomization free energy at 298.15 K (kcal/mol): -1905.503869544