Molecule SMILES: OC12C3C4C(C4C1=O)C23
Rotational constants A, B, C (GHz): 2.88656, 2.13527, 1.48503
Dipole moment mu (Debye): 2.8539
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 857.0739
Zero-point vibrational energy (Hartree): 0.113122
Internal energy at 0 K (Hartree): -420.58727
Internal energy at 298.15 K (Hartree): -420.580727
Enthalpy at 298.15 K (Hartree): -420.579783
Free energy at 298.15 K (Hartree): -420.617853
Heat capacity at 298.15 K (cal/mol K): 27.002
Atomization energy at 0 K (kcal/mol): -1587.0141866301
Atomization energy at 298.15 K (kcal/mol): -1596.2410789661
Atomization enthalpy at 298.15 K (kcal/mol): -1604.538002964
Atomization free energy at 298.15 K (kcal/mol): -1483.4362960721