Molecule SMILES: CC1CC2(O1)C1CCC21
Rotational constants A, B, C (GHz): 4.32489, 1.05326, 1.03063
Dipole moment mu (Debye): 1.4
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1279.5589
Zero-point vibrational energy (Hartree): 0.182429
Internal energy at 0 K (Hartree): -387.045688
Internal energy at 298.15 K (Hartree): -387.037295
Enthalpy at 298.15 K (Hartree): -387.036351
Free energy at 298.15 K (Hartree): -387.078902
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -2010.323600413
Atomization energy at 298.15 K (kcal/mol): -2023.721545072
Atomization enthalpy at 298.15 K (kcal/mol): -2035.5764451
Atomization free energy at 298.15 K (kcal/mol): -1868.5398243901