Molecule SMILES: CC1COC1=O
Rotational constants A, B, C (GHz): 5.28041, 3.90606, 2.48055
Dipole moment mu (Debye): 3.9998
Isotropic polarizability alpha (Bohr^3): 46.04
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 521.9194
Zero-point vibrational energy (Hartree): 0.096641
Internal energy at 0 K (Hartree): -306.397746
Internal energy at 298.15 K (Hartree): -306.391983
Enthalpy at 298.15 K (Hartree): -306.391039
Free energy at 298.15 K (Hartree): -306.427029
Heat capacity at 298.15 K (cal/mol K): 20.03
Atomization energy at 0 K (kcal/mol): -1179.630323758
Atomization energy at 298.15 K (kcal/mol): -1186.679132355
Atomization enthalpy at 298.15 K (kcal/mol): -1193.198950865
Atomization free energy at 298.15 K (kcal/mol): -1102.618026715