Molecule SMILES: OC1CC2C3COC1C23
Rotational constants A, B, C (GHz): 2.79984, 1.81201, 1.45992
Dipole moment mu (Debye): 2.7864
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 950.8741
Zero-point vibrational energy (Hartree): 0.162102
Internal energy at 0 K (Hartree): -423.020205
Internal energy at 298.15 K (Hartree): -423.013022
Enthalpy at 298.15 K (Hartree): -423.012078
Free energy at 298.15 K (Hartree): -423.051764
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1857.999555717
Atomization energy at 298.15 K (kcal/mol): -1870.379053269
Atomization enthalpy at 298.15 K (kcal/mol): -1881.047961287
Atomization free energy at 298.15 K (kcal/mol): -1728.292190399