Molecule SMILES: CC1CC1C1C2CCC12
Rotational constants A, B, C (GHz): 3.38625, 1.03312, 0.9585
Dipole moment mu (Debye): 0.1915
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1373.5157
Zero-point vibrational energy (Hartree): 0.206706
Internal energy at 0 K (Hartree): -351.111916
Internal energy at 298.15 K (Hartree): -351.103085
Enthalpy at 298.15 K (Hartree): -351.102141
Free energy at 298.15 K (Hartree): -351.146014
Heat capacity at 298.15 K (cal/mol K): 34.517
Atomization energy at 0 K (kcal/mol): -2188.2154993141
Atomization energy at 298.15 K (kcal/mol): -2203.1163280281
Atomization enthalpy at 298.15 K (kcal/mol): -2216.157220066
Atomization free energy at 298.15 K (kcal/mol): -2033.871503147