Molecule SMILES: CC12C=CC3C1N3C=N2
Rotational constants A, B, C (GHz): 2.72509, 2.10758, 1.74454
Dipole moment mu (Debye): 1.9114
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 859.9304
Zero-point vibrational energy (Hartree): 0.137695
Internal energy at 0 K (Hartree): -380.855866
Internal energy at 298.15 K (Hartree): -380.849043
Enthalpy at 298.15 K (Hartree): -380.848099
Free energy at 298.15 K (Hartree): -380.886474
Heat capacity at 298.15 K (cal/mol K): 28.135
Atomization energy at 0 K (kcal/mol): -1731.0187170041
Atomization energy at 298.15 K (kcal/mol): -1741.8470123081
Atomization enthalpy at 298.15 K (kcal/mol): -1751.329928316
Atomization free energy at 298.15 K (kcal/mol): -1613.9813859051