Molecule SMILES: C1CC2(O1)C1CCC21
Rotational constants A, B, C (GHz): 4.90797, 1.6052, 1.52248
Dipole moment mu (Debye): 1.5136
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 902.0656
Zero-point vibrational energy (Hartree): 0.154725
Internal energy at 0 K (Hartree): -347.748563
Internal energy at 298.15 K (Hartree): -347.741569
Enthalpy at 298.15 K (Hartree): -347.740625
Free energy at 298.15 K (Hartree): -347.779901
Heat capacity at 298.15 K (cal/mol K): 27.061
Atomization energy at 0 K (kcal/mol): -1728.06565965
Atomization energy at 298.15 K (kcal/mol): -1739.6752036591
Atomization enthalpy at 298.15 K (kcal/mol): -1749.751743181
Atomization free energy at 298.15 K (kcal/mol): -1607.60275692