Molecule SMILES: NC1=CON=C1C1CN1
Rotational constants A, B, C (GHz): 2.98983, 1.34579, 0.99455
Dipole moment mu (Debye): 3.6644
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1158.7377
Zero-point vibrational energy (Hartree): 0.12611
Internal energy at 0 K (Hartree): -434.02209
Internal energy at 298.15 K (Hartree): -434.014075
Enthalpy at 298.15 K (Hartree): -434.013131
Free energy at 298.15 K (Hartree): -434.055481
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1550.045748913
Atomization energy at 298.15 K (kcal/mol): -1559.236245727
Atomization enthalpy at 298.15 K (kcal/mol): -1568.12616573
Atomization free energy at 298.15 K (kcal/mol): -1440.876125656