Molecule SMILES: N=COC1CCCO1
Rotational constants A, B, C (GHz): 5.05236, 1.25769, 1.15314
Dipole moment mu (Debye): 2.9104
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1067.3615
Zero-point vibrational energy (Hartree): 0.143383
Internal energy at 0 K (Hartree): -401.009791
Internal energy at 298.15 K (Hartree): -401.001972
Enthalpy at 298.15 K (Hartree): -401.001028
Free energy at 298.15 K (Hartree): -401.043338
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1606.708556595
Atomization energy at 298.15 K (kcal/mol): -1616.910597917
Atomization enthalpy at 298.15 K (kcal/mol): -1626.394141434
Atomization free energy at 298.15 K (kcal/mol): -1493.753171541