Molecule SMILES: O=C1CCC11C2CC1C2
Rotational constants A, B, C (GHz): 2.98953, 1.61188, 1.21118
Dipole moment mu (Debye): 2.6073
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1054.4686
Zero-point vibrational energy (Hartree): 0.160018
Internal energy at 0 K (Hartree): -385.847472
Internal energy at 298.15 K (Hartree): -385.839933
Enthalpy at 298.15 K (Hartree): -385.838989
Free energy at 298.15 K (Hartree): -385.879998
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1886.283896383
Atomization energy at 298.15 K (kcal/mol): -1898.44062824
Atomization enthalpy at 298.15 K (kcal/mol): -1909.109536258
Atomization free energy at 298.15 K (kcal/mol): -1757.4393559401