Molecule SMILES: C1C2CC3C4NC4C1N23
Rotational constants A, B, C (GHz): 2.86255, 2.12222, 1.73093
Dipole moment mu (Debye): 1.8852
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 864.6761
Zero-point vibrational energy (Hartree): 0.164018
Internal energy at 0 K (Hartree): -382.008896
Internal energy at 298.15 K (Hartree): -382.002803
Enthalpy at 298.15 K (Hartree): -382.001859
Free energy at 298.15 K (Hartree): -382.038949
Heat capacity at 298.15 K (cal/mol K): 26.674
Atomization energy at 0 K (kcal/mol): -1826.70379936
Atomization energy at 298.15 K (kcal/mol): -1839.767281722
Atomization enthalpy at 298.15 K (kcal/mol): -1850.43618974
Atomization free energy at 298.15 K (kcal/mol): -1695.9472389941