Molecule SMILES: CN1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.6899, 2.24915, 2.20063
Dipole moment mu (Debye): 1.6878
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 697.4452
Zero-point vibrational energy (Hartree): 0.13245
Internal energy at 0 K (Hartree): -342.67803
Internal energy at 298.15 K (Hartree): -342.672258
Enthalpy at 298.15 K (Hartree): -342.671314
Free energy at 298.15 K (Hartree): -342.707562
Heat capacity at 298.15 K (cal/mol K): 23.649
Atomization energy at 0 K (kcal/mol): -1523.273077428
Atomization energy at 298.15 K (kcal/mol): -1533.871704438
Atomization enthalpy at 298.15 K (kcal/mol): -1542.76225195
Atomization free energy at 298.15 K (kcal/mol): -1414.68766505