Molecule SMILES: CC1C2C3COC1C23C
Rotational constants A, B, C (GHz): 2.60637, 1.65131, 1.40734
Dipole moment mu (Debye): 1.654
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1053.4758
Zero-point vibrational energy (Hartree): 0.183466
Internal energy at 0 K (Hartree): -387.072267
Internal energy at 298.15 K (Hartree): -387.063994
Enthalpy at 298.15 K (Hartree): -387.06305
Free energy at 298.15 K (Hartree): -387.104633
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -2027.0021621241
Atomization energy at 298.15 K (kcal/mol): -2040.4754078631
Atomization enthalpy at 298.15 K (kcal/mol): -2052.330307891
Atomization free energy at 298.15 K (kcal/mol): -1884.686258469