Molecule SMILES: CC1(O)C2CC2OC1=O
Rotational constants A, B, C (GHz): 2.31363, 1.83614, 1.40919
Dipole moment mu (Debye): 3.1391
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 975.818
Zero-point vibrational energy (Hartree): 0.135232
Internal energy at 0 K (Hartree): -458.989831
Internal energy at 298.15 K (Hartree): -458.981762
Enthalpy at 298.15 K (Hartree): -458.980818
Free energy at 298.15 K (Hartree): -459.022107
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1702.6063645021
Atomization energy at 298.15 K (kcal/mol): -1712.652156083
Atomization enthalpy at 298.15 K (kcal/mol): -1722.135072091
Atomization free energy at 298.15 K (kcal/mol): -1586.4638612371