Molecule SMILES: O=CC12CCC(CC1)C2
Rotational constants A, B, C (GHz): 3.04129, 1.40021, 1.2343
Dipole moment mu (Debye): 2.8764
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1096.8762
Zero-point vibrational energy (Hartree): 0.185462
Internal energy at 0 K (Hartree): -387.129918
Internal energy at 298.15 K (Hartree): -387.122202
Enthalpy at 298.15 K (Hartree): -387.121257
Free energy at 298.15 K (Hartree): -387.162146
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -2063.178683483
Atomization energy at 298.15 K (kcal/mol): -2077.001451735
Atomization enthalpy at 298.15 K (kcal/mol): -2088.855724254
Atomization free energy at 298.15 K (kcal/mol): -1920.7761835861