Molecule SMILES: O=CC1C2C3COC1C23
Rotational constants A, B, C (GHz): 3.17737, 1.46568, 1.30772
Dipole moment mu (Debye): 3.8864
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1001.802
Zero-point vibrational energy (Hartree): 0.136982
Internal energy at 0 K (Hartree): -421.798725
Internal energy at 298.15 K (Hartree): -421.791583
Enthalpy at 298.15 K (Hartree): -421.790639
Free energy at 298.15 K (Hartree): -421.83098
Heat capacity at 298.15 K (cal/mol K): 27.491
Atomization energy at 0 K (kcal/mol): -1719.3614823111
Atomization energy at 298.15 K (kcal/mol): -1729.9896022441
Atomization enthalpy at 298.15 K (kcal/mol): -1739.472518252
Atomization free energy at 298.15 K (kcal/mol): -1603.461825029