Molecule SMILES: OC12CNC11COC1C2
Rotational constants A, B, C (GHz): 2.58865, 1.73993, 1.52125
Dipole moment mu (Debye): 1.3871
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 950.9742
Zero-point vibrational energy (Hartree): 0.148305
Internal energy at 0 K (Hartree): -439.013597
Internal energy at 298.15 K (Hartree): -439.006056
Enthalpy at 298.15 K (Hartree): -439.005111
Free energy at 298.15 K (Hartree): -439.045331
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1705.248804901
Atomization energy at 298.15 K (kcal/mol): -1716.5144739781
Atomization enthalpy at 298.15 K (kcal/mol): -1726.589758482
Atomization free energy at 298.15 K (kcal/mol): -1582.028627625