Molecule SMILES: O=CC1C2CCC12
Rotational constants A, B, C (GHz): 5.89593, 1.87461, 1.82143
Dipole moment mu (Debye): 3.4535
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 739.2945
Zero-point vibrational energy (Hartree): 0.125638
Internal energy at 0 K (Hartree): -308.494487
Internal energy at 298.15 K (Hartree): -308.488209
Enthalpy at 298.15 K (Hartree): -308.487265
Free energy at 298.15 K (Hartree): -308.524703
Heat capacity at 298.15 K (cal/mol K): 23.508
Atomization energy at 0 K (kcal/mol): -1472.821353828
Atomization energy at 298.15 K (kcal/mol): -1482.21390854
Atomization enthalpy at 298.15 K (kcal/mol): -1490.512087556
Atomization free energy at 298.15 K (kcal/mol): -1374.152466177