Molecule SMILES: CC1C2C3N2C1C31CN1
Rotational constants A, B, C (GHz): 2.75777, 1.77691, 1.34458
Dipole moment mu (Debye): 1.4008
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1004.6135
Zero-point vibrational energy (Hartree): 0.160848
Internal energy at 0 K (Hartree): -381.981286
Internal energy at 298.15 K (Hartree): -381.973816
Enthalpy at 298.15 K (Hartree): -381.972872
Free energy at 298.15 K (Hartree): -382.012886
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1809.37827587
Atomization energy at 298.15 K (kcal/mol): -1821.5776783391
Atomization enthalpy at 298.15 K (kcal/mol): -1832.246586357
Atomization free energy at 298.15 K (kcal/mol): -1679.592471927