Molecule SMILES: C1NC1C12CC=CC1N2
Rotational constants A, B, C (GHz): 3.54224, 1.28587, 1.13997
Dipole moment mu (Debye): 0.3316
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1126.4245
Zero-point vibrational energy (Hartree): 0.161787
Internal energy at 0 K (Hartree): -382.024106
Internal energy at 298.15 K (Hartree): -382.016549
Enthalpy at 298.15 K (Hartree): -382.015604
Free energy at 298.15 K (Hartree): -382.056268
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1836.2482112501
Atomization energy at 298.15 K (kcal/mol): -1848.3930204361
Atomization enthalpy at 298.15 K (kcal/mol): -1859.061300945
Atomization free energy at 298.15 K (kcal/mol): -1706.815067365