Molecule SMILES: N=C1OCCNC=C1
Rotational constants A, B, C (GHz): 3.67749, 1.95079, 1.33766
Dipole moment mu (Debye): 5.2983
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 893.8365
Zero-point vibrational energy (Hartree): 0.133623
Internal energy at 0 K (Hartree): -379.933621
Internal energy at 298.15 K (Hartree): -379.926543
Enthalpy at 298.15 K (Hartree): -379.925599
Free energy at 298.15 K (Hartree): -379.964942
Heat capacity at 298.15 K (cal/mol K): 26.943
Atomization energy at 0 K (kcal/mol): -1546.982877484
Atomization energy at 298.15 K (kcal/mol): -1556.761350231
Atomization enthalpy at 298.15 K (kcal/mol): -1565.651897743
Atomization free energy at 298.15 K (kcal/mol): -1439.264055035