Molecule SMILES: OC1C2CC2CC2CC12
Rotational constants A, B, C (GHz): 2.61097, 1.75626, 1.3422
Dipole moment mu (Debye): 1.3826
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1029.5709
Zero-point vibrational energy (Hartree): 0.185427
Internal energy at 0 K (Hartree): -387.068733
Internal energy at 298.15 K (Hartree): -387.061137
Enthalpy at 298.15 K (Hartree): -387.060192
Free energy at 298.15 K (Hartree): -387.100292
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -2024.7845453181
Atomization energy at 298.15 K (kcal/mol): -2038.6826146501
Atomization enthalpy at 298.15 K (kcal/mol): -2050.536887169
Atomization free energy at 298.15 K (kcal/mol): -1881.9622419