Molecule SMILES: OC1CC2OC12C1CN1
Rotational constants A, B, C (GHz): 3.17051, 1.32143, 1.11021
Dipole moment mu (Debye): 2.7708
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1126.8148
Zero-point vibrational energy (Hartree): 0.147868
Internal energy at 0 K (Hartree): -439.012326
Internal energy at 298.15 K (Hartree): -439.004239
Enthalpy at 298.15 K (Hartree): -439.003295
Free energy at 298.15 K (Hartree): -439.045373
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1704.451240962
Atomization energy at 298.15 K (kcal/mol): -1715.374290125
Atomization enthalpy at 298.15 K (kcal/mol): -1725.450202138
Atomization free energy at 298.15 K (kcal/mol): -1582.054983003