Molecule SMILES: C1N=C2C3NC3C3C1N23
Rotational constants A, B, C (GHz): 3.3796, 2.05318, 1.67133
Dipole moment mu (Debye): 2.543
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 826.2927
Zero-point vibrational energy (Hartree): 0.127885
Internal energy at 0 K (Hartree): -396.82285
Internal energy at 298.15 K (Hartree): -396.816992
Enthalpy at 298.15 K (Hartree): -396.816047
Free energy at 298.15 K (Hartree): -396.852764
Heat capacity at 298.15 K (cal/mol K): 24.792
Atomization energy at 0 K (kcal/mol): -1561.696708516
Atomization energy at 298.15 K (kcal/mol): -1572.2413697521
Atomization enthalpy at 298.15 K (kcal/mol): -1581.130662246
Atomization free energy at 298.15 K (kcal/mol): -1450.601260138