Molecule SMILES: CN=C1OCC2NC12
Rotational constants A, B, C (GHz): 4.8119, 1.63589, 1.34147
Dipole moment mu (Debye): 3.2542
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 927.3358
Zero-point vibrational energy (Hartree): 0.132002
Internal energy at 0 K (Hartree): -379.904123
Internal energy at 298.15 K (Hartree): -379.896913
Enthalpy at 298.15 K (Hartree): -379.895969
Free energy at 298.15 K (Hartree): -379.935859
Heat capacity at 298.15 K (cal/mol K): 26.516
Atomization energy at 0 K (kcal/mol): -1528.4726170021
Atomization energy at 298.15 K (kcal/mol): -1538.168258561
Atomization enthalpy at 298.15 K (kcal/mol): -1547.058806073
Atomization free energy at 298.15 K (kcal/mol): -1421.014210788