Molecule SMILES: CC(O)CC1(C)CCC1
Rotational constants A, B, C (GHz): 3.0048, 0.94053, 0.91254
Dipole moment mu (Debye): 1.2889
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1483.2515
Zero-point vibrational energy (Hartree): 0.227367
Internal energy at 0 K (Hartree): -389.489031
Internal energy at 298.15 K (Hartree): -389.478478
Enthalpy at 298.15 K (Hartree): -389.477533
Free energy at 298.15 K (Hartree): -389.524344
Heat capacity at 298.15 K (cal/mol K): 40.258
Atomization energy at 0 K (kcal/mol): -2287.8400831721
Atomization energy at 298.15 K (kcal/mol): -2303.436819367
Atomization enthalpy at 298.15 K (kcal/mol): -2317.663075906
Atomization free energy at 298.15 K (kcal/mol): -2120.631524996