Molecule SMILES: NC1=CNC=C1C1CN1
Rotational constants A, B, C (GHz): 2.88265, 1.37059, 0.98062
Dipole moment mu (Debye): 3.1711
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1188.3845
Zero-point vibrational energy (Hartree): 0.150254
Internal energy at 0 K (Hartree): -398.12555
Internal energy at 298.15 K (Hartree): -398.117023
Enthalpy at 298.15 K (Hartree): -398.116079
Free energy at 298.15 K (Hartree): -398.159165
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1751.301062902
Atomization energy at 298.15 K (kcal/mol): -1761.9480081051
Atomization enthalpy at 298.15 K (kcal/mol): -1772.023920118
Atomization free energy at 298.15 K (kcal/mol): -1629.157063561