Molecule SMILES: CC1C2(O)CC1(O)C2C
Rotational constants A, B, C (GHz): 1.8387, 1.74449, 1.25862
Dipole moment mu (Debye): 2.3125
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1138.4319
Zero-point vibrational energy (Hartree): 0.18039
Internal energy at 0 K (Hartree): -424.17938
Internal energy at 298.15 K (Hartree): -424.169563
Enthalpy at 298.15 K (Hartree): -424.168618
Free energy at 298.15 K (Hartree): -424.213224
Heat capacity at 298.15 K (cal/mol K): 37.556
Atomization energy at 0 K (kcal/mol): -1957.5406808781
Atomization energy at 298.15 K (kcal/mol): -1970.044425212
Atomization enthalpy at 298.15 K (kcal/mol): -1981.898697731
Atomization free energy at 298.15 K (kcal/mol): -1815.8962118531