Molecule SMILES: OC12CCC(C1)C1CC21
Rotational constants A, B, C (GHz): 2.26776, 2.11549, 1.48245
Dipole moment mu (Debye): 1.43
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 975.5803
Zero-point vibrational energy (Hartree): 0.186093
Internal energy at 0 K (Hartree): -387.093439
Internal energy at 298.15 K (Hartree): -387.086293
Enthalpy at 298.15 K (Hartree): -387.085349
Free energy at 298.15 K (Hartree): -387.124284
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -2040.287782672
Atomization energy at 298.15 K (kcal/mol): -2054.4682310541
Atomization enthalpy at 298.15 K (kcal/mol): -2066.323131082
Atomization free energy at 298.15 K (kcal/mol): -1897.0174378281