Molecule SMILES: O=C1C2CNC11COC21
Rotational constants A, B, C (GHz): 2.54709, 2.00659, 1.65494
Dipole moment mu (Debye): 3.9107
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 872.5457
Zero-point vibrational energy (Hartree): 0.126024
Internal energy at 0 K (Hartree): -437.797886
Internal energy at 298.15 K (Hartree): -437.791211
Enthalpy at 298.15 K (Hartree): -437.790267
Free energy at 298.15 K (Hartree): -437.828706
Heat capacity at 298.15 K (cal/mol K): 26.869
Atomization energy at 0 K (kcal/mol): -1570.2308309161
Atomization energy at 298.15 K (kcal/mol): -1580.262817299
Atomization enthalpy at 298.15 K (kcal/mol): -1589.152737302
Atomization free energy at 298.15 K (kcal/mol): -1459.8080721861