Molecule SMILES: O=CC1CC1C1COC1
Rotational constants A, B, C (GHz): 3.24614, 0.9334, 0.78187
Dipole moment mu (Debye): 2.8807
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1442.2327
Zero-point vibrational energy (Hartree): 0.158525
Internal energy at 0 K (Hartree): -422.995909
Internal energy at 298.15 K (Hartree): -422.987054
Enthalpy at 298.15 K (Hartree): -422.98611
Free energy at 298.15 K (Hartree): -423.031045
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1842.7535970531
Atomization energy at 298.15 K (kcal/mol): -1854.0838995571
Atomization enthalpy at 298.15 K (kcal/mol): -1864.752807575
Atomization free energy at 298.15 K (kcal/mol): -1715.290831428