Molecule SMILES: O=C1CN=C2NCC2C1
Rotational constants A, B, C (GHz): 3.64372, 1.36288, 1.04127
Dipole moment mu (Debye): 3.69
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1105.7018
Zero-point vibrational energy (Hartree): 0.138159
Internal energy at 0 K (Hartree): -418.021407
Internal energy at 298.15 K (Hartree): -418.013987
Enthalpy at 298.15 K (Hartree): -418.013042
Free energy at 298.15 K (Hartree): -418.053636
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1698.22133161
Atomization energy at 298.15 K (kcal/mol): -1708.674376532
Atomization enthalpy at 298.15 K (kcal/mol): -1718.156665031
Atomization free energy at 298.15 K (kcal/mol): -1581.945168928