Molecule SMILES: OC1CC2CC3CC12C3
Rotational constants A, B, C (GHz): 3.0683, 1.5431, 1.29719
Dipole moment mu (Debye): 1.2069
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1051.423
Zero-point vibrational energy (Hartree): 0.185181
Internal energy at 0 K (Hartree): -387.042336
Internal energy at 298.15 K (Hartree): -387.03498
Enthalpy at 298.15 K (Hartree): -387.034036
Free energy at 298.15 K (Hartree): -387.073626
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -2008.220190245
Atomization energy at 298.15 K (kcal/mol): -2022.268861737
Atomization enthalpy at 298.15 K (kcal/mol): -2034.123761765
Atomization free energy at 298.15 K (kcal/mol): -1865.2290869061