Molecule SMILES: CC1C2C3OC(C23)C1O
Rotational constants A, B, C (GHz): 2.56671, 1.90682, 1.49744
Dipole moment mu (Debye): 2.3486
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 948.2195
Zero-point vibrational energy (Hartree): 0.160713
Internal energy at 0 K (Hartree): -422.989582
Internal energy at 298.15 K (Hartree): -422.982149
Enthalpy at 298.15 K (Hartree): -422.981205
Free energy at 298.15 K (Hartree): -423.021204
Heat capacity at 298.15 K (cal/mol K): 30.333
Atomization energy at 0 K (kcal/mol): -1838.7833476101
Atomization energy at 298.15 K (kcal/mol): -1851.005967912
Atomization enthalpy at 298.15 K (kcal/mol): -1861.67487593
Atomization free energy at 298.15 K (kcal/mol): -1709.115515359