Molecule SMILES: CC1(O)CC(CO)C1
Rotational constants A, B, C (GHz): 4.1208, 1.17343, 1.13939
Dipole moment mu (Debye): 2.5994
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1138.3899
Zero-point vibrational energy (Hartree): 0.175053
Internal energy at 0 K (Hartree): -386.126968
Internal energy at 298.15 K (Hartree): -386.117789
Enthalpy at 298.15 K (Hartree): -386.116844
Free energy at 298.15 K (Hartree): -386.160629
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -1828.499730118
Atomization energy at 298.15 K (kcal/mol): -1840.514644941
Atomization enthalpy at 298.15 K (kcal/mol): -1851.776548964
Atomization free energy at 298.15 K (kcal/mol): -1695.867545351