Molecule SMILES: OC12CC1OC2CC=O
Rotational constants A, B, C (GHz): 3.61332, 0.95799, 0.86045
Dipole moment mu (Debye): 3.7889
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1334.0242
Zero-point vibrational energy (Hartree): 0.133118
Internal energy at 0 K (Hartree): -458.915176
Internal energy at 298.15 K (Hartree): -458.906385
Enthalpy at 298.15 K (Hartree): -458.90544
Free energy at 298.15 K (Hartree): -458.949664
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1655.7596801071
Atomization energy at 298.15 K (kcal/mol): -1665.35241019
Atomization enthalpy at 298.15 K (kcal/mol): -1674.834698689
Atomization free energy at 298.15 K (kcal/mol): -1541.00522675