Molecule SMILES: OC1CC2COC(C2)C1
Rotational constants A, B, C (GHz): 2.80706, 1.47804, 1.3142
Dipole moment mu (Debye): 0.5092
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1063.7355
Zero-point vibrational energy (Hartree): 0.186035
Internal energy at 0 K (Hartree): -424.246595
Internal energy at 298.15 K (Hartree): -424.239003
Enthalpy at 298.15 K (Hartree): -424.238059
Free energy at 298.15 K (Hartree): -424.278249
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1999.7186983131
Atomization energy at 298.15 K (kcal/mol): -2013.618650172
Atomization enthalpy at 298.15 K (kcal/mol): -2025.4735502
Atomization free energy at 298.15 K (kcal/mol): -1856.699984578