Molecule SMILES: OC1CC2CC1C21CC1
Rotational constants A, B, C (GHz): 2.46667, 1.7216, 1.36055
Dipole moment mu (Debye): 1.7574
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1041.5972
Zero-point vibrational energy (Hartree): 0.184657
Internal energy at 0 K (Hartree): -387.061215
Internal energy at 298.15 K (Hartree): -387.053548
Enthalpy at 298.15 K (Hartree): -387.052603
Free energy at 298.15 K (Hartree): -387.092823
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -2020.0669326561
Atomization energy at 298.15 K (kcal/mol): -2033.920448849
Atomization enthalpy at 298.15 K (kcal/mol): -2045.774721368
Atomization free energy at 298.15 K (kcal/mol): -1877.275377179