Molecule SMILES: CC1C2C3OC3C1C2O
Rotational constants A, B, C (GHz): 2.75742, 1.68121, 1.3378
Dipole moment mu (Debye): 2.4596
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1005.0251
Zero-point vibrational energy (Hartree): 0.159711
Internal energy at 0 K (Hartree): -422.967116
Internal energy at 298.15 K (Hartree): -422.959207
Enthalpy at 298.15 K (Hartree): -422.958263
Free energy at 298.15 K (Hartree): -423.000161
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1824.685730416
Atomization energy at 298.15 K (kcal/mol): -1836.609656434
Atomization enthalpy at 298.15 K (kcal/mol): -1847.278564452
Atomization free energy at 298.15 K (kcal/mol): -1695.910843472