Molecule SMILES: CC12CC1(CO)CC2O
Rotational constants A, B, C (GHz): 2.61526, 1.18291, 1.01483
Dipole moment mu (Debye): 1.3884
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1269.6977
Zero-point vibrational energy (Hartree): 0.181126
Internal energy at 0 K (Hartree): -424.194226
Internal energy at 298.15 K (Hartree): -424.18454
Enthalpy at 298.15 K (Hartree): -424.183595
Free energy at 298.15 K (Hartree): -424.228508
Heat capacity at 298.15 K (cal/mol K): 36.659
Atomization energy at 0 K (kcal/mol): -1966.8566794921
Atomization energy at 298.15 K (kcal/mol): -1979.4426275051
Atomization enthalpy at 298.15 K (kcal/mol): -1991.2969000241
Atomization free energy at 298.15 K (kcal/mol): -1825.487059409