Molecule SMILES: CC(O)CC1(O)CC1
Rotational constants A, B, C (GHz): 3.82192, 1.2773, 1.18973
Dipole moment mu (Debye): 2.3275
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1115.9598
Zero-point vibrational energy (Hartree): 0.175344
Internal energy at 0 K (Hartree): -386.127029
Internal energy at 298.15 K (Hartree): -386.117965
Enthalpy at 298.15 K (Hartree): -386.117021
Free energy at 298.15 K (Hartree): -386.160463
Heat capacity at 298.15 K (cal/mol K): 34.488
Atomization energy at 0 K (kcal/mol): -1828.5380081671
Atomization energy at 298.15 K (kcal/mol): -1840.625086525
Atomization enthalpy at 298.15 K (kcal/mol): -1851.887618057
Atomization free energy at 298.15 K (kcal/mol): -1695.763378857