Molecule SMILES: CC(C(C)=O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.21098, 1.27311, 1.12161
Dipole moment mu (Debye): 2.4465
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1273.6846
Zero-point vibrational energy (Hartree): 0.202771
Internal energy at 0 K (Hartree): -388.308524
Internal energy at 298.15 K (Hartree): -388.297835
Enthalpy at 298.15 K (Hartree): -388.296891
Free energy at 298.15 K (Hartree): -388.344465
Heat capacity at 298.15 K (cal/mol K): 39.451
Atomization energy at 0 K (kcal/mol): -2174.912936023
Atomization energy at 298.15 K (kcal/mol): -2188.6472255061
Atomization enthalpy at 298.15 K (kcal/mol): -2201.688117544
Atomization free energy at 298.15 K (kcal/mol): -2021.4694152711