Molecule SMILES: CC(O)CC1(C)CO1
Rotational constants A, B, C (GHz): 3.55919, 1.31309, 1.10731
Dipole moment mu (Debye): 2.8061
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1146.2479
Zero-point vibrational energy (Hartree): 0.174503
Internal energy at 0 K (Hartree): -386.126427
Internal energy at 298.15 K (Hartree): -386.117097
Enthalpy at 298.15 K (Hartree): -386.116153
Free energy at 298.15 K (Hartree): -386.160315
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1828.160247749
Atomization energy at 298.15 K (kcal/mol): -1840.080408713
Atomization enthalpy at 298.15 K (kcal/mol): -1851.342940245
Atomization free energy at 298.15 K (kcal/mol): -1695.670507525