Molecule SMILES: O=C1C2CCC1C21CC1
Rotational constants A, B, C (GHz): 2.52616, 1.72762, 1.35339
Dipole moment mu (Debye): 2.966
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1018.5663
Zero-point vibrational energy (Hartree): 0.160832
Internal energy at 0 K (Hartree): -385.878141
Internal energy at 298.15 K (Hartree): -385.870684
Enthalpy at 298.15 K (Hartree): -385.86974
Free energy at 298.15 K (Hartree): -385.90985
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1905.5289699041
Atomization energy at 298.15 K (kcal/mol): -1917.737157499
Atomization enthalpy at 298.15 K (kcal/mol): -1928.406065517
Atomization free energy at 298.15 K (kcal/mol): -1776.1717546081