Molecule SMILES: C1C2CC3=C(C=CN3)N12
Rotational constants A, B, C (GHz): 3.87246, 1.61024, 1.24096
Dipole moment mu (Debye): 3.0679
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 987.5325
Zero-point vibrational energy (Hartree): 0.140073
Internal energy at 0 K (Hartree): -380.872935
Internal energy at 298.15 K (Hartree): -380.866345
Enthalpy at 298.15 K (Hartree): -380.865401
Free energy at 298.15 K (Hartree): -380.9036
Heat capacity at 298.15 K (cal/mol K): 27.305
Atomization energy at 0 K (kcal/mol): -1741.729668125
Atomization energy at 298.15 K (kcal/mol): -1752.7041730261
Atomization enthalpy at 298.15 K (kcal/mol): -1762.187089034
Atomization free energy at 298.15 K (kcal/mol): -1624.7281050391