Molecule SMILES: N=C1OC2C3CCN3C12
Rotational constants A, B, C (GHz): 3.05088, 1.71701, 1.54425
Dipole moment mu (Debye): 2.2826
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 916.4017
Zero-point vibrational energy (Hartree): 0.138235
Internal energy at 0 K (Hartree): -417.94445
Internal energy at 298.15 K (Hartree): -417.937704
Enthalpy at 298.15 K (Hartree): -417.93676
Free energy at 298.15 K (Hartree): -417.975683
Heat capacity at 298.15 K (cal/mol K): 27.016
Atomization energy at 0 K (kcal/mol): -1649.9301214971
Atomization energy at 298.15 K (kcal/mol): -1660.806107485
Atomization enthalpy at 298.15 K (kcal/mol): -1670.289023493
Atomization free energy at 298.15 K (kcal/mol): -1533.028959851