Molecule SMILES: O=CC12OC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.64063, 1.7946, 1.35464
Dipole moment mu (Debye): 4.061
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 919.0389
Zero-point vibrational energy (Hartree): 0.087071
Internal energy at 0 K (Hartree): -456.50519
Internal energy at 298.15 K (Hartree): -456.498051
Enthalpy at 298.15 K (Hartree): -456.497106
Free energy at 298.15 K (Hartree): -456.537249
Heat capacity at 298.15 K (cal/mol K): 26.373
Atomization energy at 0 K (kcal/mol): -1399.1750150611
Atomization energy at 298.15 K (kcal/mol): -1406.250179036
Atomization enthalpy at 298.15 K (kcal/mol): -1413.360483515
Atomization free energy at 298.15 K (kcal/mol): -1309.638265887