Molecule SMILES: CC(O)CC1(O)CC1C
Rotational constants A, B, C (GHz): 2.73584, 1.00382, 0.86682
Dipole moment mu (Debye): 2.3096
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1469.2408
Zero-point vibrational energy (Hartree): 0.203349
Internal energy at 0 K (Hartree): -425.417506
Internal energy at 298.15 K (Hartree): -425.406937
Enthalpy at 298.15 K (Hartree): -425.405993
Free energy at 298.15 K (Hartree): -425.452851
Heat capacity at 298.15 K (cal/mol K): 40.013
Atomization energy at 0 K (kcal/mol): -2106.6242690981
Atomization energy at 298.15 K (kcal/mol): -2120.4332321521
Atomization enthalpy at 298.15 K (kcal/mol): -2133.4741241901
Atomization free energy at 298.15 K (kcal/mol): -1952.5507293101