Molecule SMILES: CC1(C)C2C(O)CC12C
Rotational constants A, B, C (GHz): 2.23016, 1.52644, 1.15142
Dipole moment mu (Debye): 1.4256
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1201.6371
Zero-point vibrational energy (Hartree): 0.204076
Internal energy at 0 K (Hartree): -388.269457
Internal energy at 298.15 K (Hartree): -388.259509
Enthalpy at 298.15 K (Hartree): -388.258565
Free energy at 298.15 K (Hartree): -388.303157
Heat capacity at 298.15 K (cal/mol K): 38.732
Atomization energy at 0 K (kcal/mol): -2150.39804192
Atomization energy at 298.15 K (kcal/mol): -2164.5973155721
Atomization enthalpy at 298.15 K (kcal/mol): -2177.63820761
Atomization free energy at 298.15 K (kcal/mol): -1995.5482734991