Molecule SMILES: CC1C2C3C1OC23C
Rotational constants A, B, C (GHz): 4.97525, 1.70206, 1.53352
Dipole moment mu (Debye): 1.642
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 896.612
Zero-point vibrational energy (Hartree): 0.153217
Internal energy at 0 K (Hartree): -347.746107
Internal energy at 298.15 K (Hartree): -347.73884
Enthalpy at 298.15 K (Hartree): -347.737896
Free energy at 298.15 K (Hartree): -347.77704
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1726.524497546
Atomization energy at 298.15 K (kcal/mol): -1737.962731598
Atomization enthalpy at 298.15 K (kcal/mol): -1748.03927112
Atomization free energy at 298.15 K (kcal/mol): -1605.8074536711