Molecule SMILES: OC1CCC11CC2CC12
Rotational constants A, B, C (GHz): 2.76967, 1.47314, 1.21868
Dipole moment mu (Debye): 1.5116
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1110.4853
Zero-point vibrational energy (Hartree): 0.183287
Internal energy at 0 K (Hartree): -387.047079
Internal energy at 298.15 K (Hartree): -387.038893
Enthalpy at 298.15 K (Hartree): -387.037949
Free energy at 298.15 K (Hartree): -387.079557
Heat capacity at 298.15 K (cal/mol K): 32.95
Atomization energy at 0 K (kcal/mol): -2011.196465432
Atomization energy at 298.15 K (kcal/mol): -2024.7243044541
Atomization enthalpy at 298.15 K (kcal/mol): -2036.579204482
Atomization free energy at 298.15 K (kcal/mol): -1868.9508427851