Molecule SMILES: CC12N=CN3C1C2C3=N
Rotational constants A, B, C (GHz): 3.49029, 1.67848, 1.40626
Dipole moment mu (Debye): 2.1527
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 936.7109
Zero-point vibrational energy (Hartree): 0.125309
Internal energy at 0 K (Hartree): -396.887614
Internal energy at 298.15 K (Hartree): -396.880611
Enthalpy at 298.15 K (Hartree): -396.879667
Free energy at 298.15 K (Hartree): -396.918679
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1602.336701392
Atomization energy at 298.15 K (kcal/mol): -1612.162864823
Atomization enthalpy at 298.15 K (kcal/mol): -1621.052784826
Atomization free energy at 298.15 K (kcal/mol): -1491.963515873