Molecule SMILES: OC1C2C3C(C2=O)C13O
Rotational constants A, B, C (GHz): 2.6819, 1.68722, 1.34359
Dipole moment mu (Debye): 2.8191
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 951.5165
Zero-point vibrational energy (Hartree): 0.111323
Internal energy at 0 K (Hartree): -457.72145
Internal energy at 298.15 K (Hartree): -457.713799
Enthalpy at 298.15 K (Hartree): -457.712855
Free energy at 298.15 K (Hartree): -457.753287
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1534.5374914871
Atomization energy at 298.15 K (kcal/mol): -1543.068476342
Atomization enthalpy at 298.15 K (kcal/mol): -1551.36540034
Atomization free energy at 298.15 K (kcal/mol): -1431.4904735431