Molecule SMILES: C1C2CC3=C(ON=C3)N12
Rotational constants A, B, C (GHz): 3.96785, 1.64347, 1.2697
Dipole moment mu (Debye): 4.4312
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 940.8732
Zero-point vibrational energy (Hartree): 0.115911
Internal energy at 0 K (Hartree): -416.766046
Internal energy at 298.15 K (Hartree): -416.759917
Enthalpy at 298.15 K (Hartree): -416.758973
Free energy at 298.15 K (Hartree): -416.79647
Heat capacity at 298.15 K (cal/mol K): 24.709
Atomization energy at 0 K (kcal/mol): -1538.3226257751
Atomization energy at 298.15 K (kcal/mol): -1547.808679328
Atomization enthalpy at 298.15 K (kcal/mol): -1556.1056033261
Atomization free energy at 298.15 K (kcal/mol): -1434.2847711201