Molecule SMILES: CN=C1OCC(=N)N1C
Rotational constants A, B, C (GHz): 3.18097, 1.31441, 0.94661
Dipole moment mu (Debye): 1.8971
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1233.4118
Zero-point vibrational energy (Hartree): 0.147887
Internal energy at 0 K (Hartree): -435.299968
Internal energy at 298.15 K (Hartree): -435.290476
Enthalpy at 298.15 K (Hartree): -435.289532
Free energy at 298.15 K (Hartree): -435.335612
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1724.074074901
Atomization energy at 298.15 K (kcal/mol): -1734.11484641
Atomization enthalpy at 298.15 K (kcal/mol): -1744.190758423
Atomization free energy at 298.15 K (kcal/mol): -1602.947267649