Molecule SMILES: O=C1C2C3CC1COC23
Rotational constants A, B, C (GHz): 2.56469, 1.89102, 1.7324
Dipole moment mu (Debye): 2.8727
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 880.358
Zero-point vibrational energy (Hartree): 0.139157
Internal energy at 0 K (Hartree): -421.845294
Internal energy at 298.15 K (Hartree): -421.838747
Enthalpy at 298.15 K (Hartree): -421.837802
Free energy at 298.15 K (Hartree): -421.87623
Heat capacity at 298.15 K (cal/mol K): 26.535
Atomization energy at 0 K (kcal/mol): -1748.5839489321
Atomization energy at 298.15 K (kcal/mol): -1759.58543672
Atomization enthalpy at 298.15 K (kcal/mol): -1769.067725219
Atomization free energy at 298.15 K (kcal/mol): -1631.8566072791