Molecule SMILES: CC1C2C1C1C3OC1C23
Rotational constants A, B, C (GHz): 5.09676, 1.21117, 1.18329
Dipole moment mu (Debye): 2.2241
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1101.491
Zero-point vibrational energy (Hartree): 0.160646
Internal energy at 0 K (Hartree): -385.809633
Internal energy at 298.15 K (Hartree): -385.80275
Enthalpy at 298.15 K (Hartree): -385.801806
Free energy at 298.15 K (Hartree): -385.840554
Heat capacity at 298.15 K (cal/mol K): 28.797
Atomization energy at 0 K (kcal/mol): -1862.5395833321
Atomization energy at 298.15 K (kcal/mol): -1875.1079610931
Atomization enthalpy at 298.15 K (kcal/mol): -1885.776869111
Atomization free energy at 298.15 K (kcal/mol): -1732.6878909441