Molecule SMILES: CC(O)CC12CC1CC2
Rotational constants A, B, C (GHz): 3.54811, 0.95518, 0.85742
Dipole moment mu (Debye): 1.5857
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1461.6381
Zero-point vibrational energy (Hartree): 0.20502
Internal energy at 0 K (Hartree): -388.266915
Internal energy at 298.15 K (Hartree): -388.257292
Enthalpy at 298.15 K (Hartree): -388.256348
Free energy at 298.15 K (Hartree): -388.301506
Heat capacity at 298.15 K (cal/mol K): 36.89
Atomization energy at 0 K (kcal/mol): -2148.802914042
Atomization energy at 298.15 K (kcal/mol): -2163.206128119
Atomization enthalpy at 298.15 K (kcal/mol): -2176.247020157
Atomization free energy at 298.15 K (kcal/mol): -1994.51225614