Molecule SMILES: ON=C1CNC2CNC12
Rotational constants A, B, C (GHz): 3.49319, 1.24871, 1.03646
Dipole moment mu (Debye): 1.812
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1159.1618
Zero-point vibrational energy (Hartree): 0.149961
Internal energy at 0 K (Hartree): -435.192342
Internal energy at 298.15 K (Hartree): -435.184408
Enthalpy at 298.15 K (Hartree): -435.183464
Free energy at 298.15 K (Hartree): -435.224994
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1656.537791267
Atomization energy at 298.15 K (kcal/mol): -1667.5562217981
Atomization enthalpy at 298.15 K (kcal/mol): -1677.632133811
Atomization free energy at 298.15 K (kcal/mol): -1533.533477087