Molecule SMILES: N=C1OCC2CNC2=C1
Rotational constants A, B, C (GHz): 3.84318, 1.36118, 1.04835
Dipole moment mu (Debye): 5.0349
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1105.8372
Zero-point vibrational energy (Hartree): 0.139292
Internal energy at 0 K (Hartree): -418.00365
Internal energy at 298.15 K (Hartree): -417.996515
Enthalpy at 298.15 K (Hartree): -417.995571
Free energy at 298.15 K (Hartree): -418.035142
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1687.078654297
Atomization energy at 298.15 K (kcal/mol): -1697.710539284
Atomization enthalpy at 298.15 K (kcal/mol): -1707.193455292
Atomization free energy at 298.15 K (kcal/mol): -1570.340017482