Molecule SMILES: CC1(C)CC2C(O)C2C1
Rotational constants A, B, C (GHz): 2.82245, 1.30419, 1.18937
Dipole moment mu (Debye): 1.3119
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1187.6255
Zero-point vibrational energy (Hartree): 0.20606
Internal energy at 0 K (Hartree): -388.293292
Internal energy at 298.15 K (Hartree): -388.284204
Enthalpy at 298.15 K (Hartree): -388.28326
Free energy at 298.15 K (Hartree): -388.326474
Heat capacity at 298.15 K (cal/mol K): 36.513
Atomization energy at 0 K (kcal/mol): -2165.3547189351
Atomization energy at 298.15 K (kcal/mol): -2180.0936503271
Atomization enthalpy at 298.15 K (kcal/mol): -2193.134542365
Atomization free energy at 298.15 K (kcal/mol): -2010.1799008521