Molecule SMILES: OC12COC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.01294, 1.66877, 1.33872
Dipole moment mu (Debye): 3.2135
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 937.2212
Zero-point vibrational energy (Hartree): 0.112593
Internal energy at 0 K (Hartree): -457.737413
Internal energy at 298.15 K (Hartree): -457.730346
Enthalpy at 298.15 K (Hartree): -457.729402
Free energy at 298.15 K (Hartree): -457.768733
Heat capacity at 298.15 K (cal/mol K): 27.817
Atomization energy at 0 K (kcal/mol): -1544.5544176541
Atomization energy at 298.15 K (kcal/mol): -1553.451867765
Atomization enthalpy at 298.15 K (kcal/mol): -1561.748791763
Atomization free energy at 298.15 K (kcal/mol): -1441.182977557