Molecule SMILES: CC1C2OC1C2C1CO1
Rotational constants A, B, C (GHz): 3.3825, 1.2082, 1.04027
Dipole moment mu (Debye): 1.6726
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1200.8678
Zero-point vibrational energy (Hartree): 0.158406
Internal energy at 0 K (Hartree): -422.925742
Internal energy at 298.15 K (Hartree): -422.917611
Enthalpy at 298.15 K (Hartree): -422.916667
Free energy at 298.15 K (Hartree): -422.958972
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1798.7231730501
Atomization energy at 298.15 K (kcal/mol): -1810.5077920701
Atomization enthalpy at 298.15 K (kcal/mol): -1821.176700088
Atomization free energy at 298.15 K (kcal/mol): -1670.064375271