Molecule SMILES: CN=C1C=NNN=C1
Rotational constants A, B, C (GHz): 5.26276, 1.60159, 1.23743
Dipole moment mu (Debye): 1.8548
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 927.6236
Zero-point vibrational energy (Hartree): 0.108923
Internal energy at 0 K (Hartree): -374.87341
Internal energy at 298.15 K (Hartree): -374.866318
Enthalpy at 298.15 K (Hartree): -374.865373
Free energy at 298.15 K (Hartree): -374.904989
Heat capacity at 298.15 K (cal/mol K): 25.555
Atomization energy at 0 K (kcal/mol): -1348.66744316
Atomization energy at 298.15 K (kcal/mol): -1356.659397784
Atomization enthalpy at 298.15 K (kcal/mol): -1364.363325777
Atomization free energy at 298.15 K (kcal/mol): -1254.121289639