Molecule SMILES: OC12COC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.62874, 1.94326, 1.51151
Dipole moment mu (Debye): 2.3877
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 883.2489
Zero-point vibrational energy (Hartree): 0.112761
Internal energy at 0 K (Hartree): -457.74397
Internal energy at 298.15 K (Hartree): -457.736981
Enthalpy at 298.15 K (Hartree): -457.736037
Free energy at 298.15 K (Hartree): -457.775156
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1548.6689941671
Atomization energy at 298.15 K (kcal/mol): -1557.61538998
Atomization enthalpy at 298.15 K (kcal/mol): -1565.912313978
Atomization free energy at 298.15 K (kcal/mol): -1445.213467864