Molecule SMILES: OCCNC1COC1=N
Rotational constants A, B, C (GHz): 3.63569, 0.83256, 0.71137
Dipole moment mu (Debye): 2.4664
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1562.6854
Zero-point vibrational energy (Hartree): 0.159436
Internal energy at 0 K (Hartree): -456.316979
Internal energy at 298.15 K (Hartree): -456.307588
Enthalpy at 298.15 K (Hartree): -456.306644
Free energy at 298.15 K (Hartree): -456.352281
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -1746.6769490811
Atomization energy at 298.15 K (kcal/mol): -1757.669651743
Atomization enthalpy at 298.15 K (kcal/mol): -1768.338559761
Atomization free energy at 298.15 K (kcal/mol): -1618.702136112