Molecule SMILES: CN=C1OC2CNC12
Rotational constants A, B, C (GHz): 5.35626, 1.4886, 1.33453
Dipole moment mu (Debye): 2.9792
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 951.5917
Zero-point vibrational energy (Hartree): 0.131212
Internal energy at 0 K (Hartree): -379.875008
Internal energy at 298.15 K (Hartree): -379.867625
Enthalpy at 298.15 K (Hartree): -379.866681
Free energy at 298.15 K (Hartree): -379.907037
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1510.202692467
Atomization energy at 298.15 K (kcal/mol): -1519.789774969
Atomization enthalpy at 298.15 K (kcal/mol): -1528.680322481
Atomization free energy at 298.15 K (kcal/mol): -1402.92814639