Molecule SMILES: CC1C2NC=NC12C#N
Rotational constants A, B, C (GHz): 2.7003, 1.53496, 1.26392
Dipole moment mu (Debye): 6.1824
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1027.138
Zero-point vibrational energy (Hartree): 0.125389
Internal energy at 0 K (Hartree): -396.939153
Internal energy at 298.15 K (Hartree): -396.931117
Enthalpy at 298.15 K (Hartree): -396.930173
Free energy at 298.15 K (Hartree): -396.971653
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1634.677887743
Atomization energy at 298.15 K (kcal/mol): -1643.855834377
Atomization enthalpy at 298.15 K (kcal/mol): -1652.74575438
Atomization free energy at 298.15 K (kcal/mol): -1525.205177639