Molecule SMILES: OC12CC(OC1)C2C=O
Rotational constants A, B, C (GHz): 2.44025, 1.52781, 1.25867
Dipole moment mu (Debye): 3.8715
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1041.7375
Zero-point vibrational energy (Hartree): 0.13538
Internal energy at 0 K (Hartree): -458.937475
Internal energy at 298.15 K (Hartree): -458.929555
Enthalpy at 298.15 K (Hartree): -458.928611
Free energy at 298.15 K (Hartree): -458.970141
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1669.7525032981
Atomization energy at 298.15 K (kcal/mol): -1679.89179372
Atomization enthalpy at 298.15 K (kcal/mol): -1689.374709728
Atomization free energy at 298.15 K (kcal/mol): -1553.8547285431