Molecule SMILES: CC1(O)CC2CC12CO
Rotational constants A, B, C (GHz): 2.07775, 1.6968, 1.29215
Dipole moment mu (Debye): 2.4515
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1098.7124
Zero-point vibrational energy (Hartree): 0.181503
Internal energy at 0 K (Hartree): -424.194533
Internal energy at 298.15 K (Hartree): -424.185271
Enthalpy at 298.15 K (Hartree): -424.184327
Free energy at 298.15 K (Hartree): -424.227965
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -1967.049324755
Atomization energy at 298.15 K (kcal/mol): -1979.9013365841
Atomization enthalpy at 298.15 K (kcal/mol): -1991.756236612
Atomization free energy at 298.15 K (kcal/mol): -1825.146322022