Molecule SMILES: CC1CC2C3NC3C=C12
Rotational constants A, B, C (GHz): 3.39262, 1.40244, 1.22363
Dipole moment mu (Debye): 1.012
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1097.3106
Zero-point vibrational energy (Hartree): 0.173125
Internal energy at 0 K (Hartree): -365.968713
Internal energy at 298.15 K (Hartree): -365.961185
Enthalpy at 298.15 K (Hartree): -365.960241
Free energy at 298.15 K (Hartree): -366.000436
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1950.092776557
Atomization energy at 298.15 K (kcal/mol): -1963.1449637571
Atomization enthalpy at 298.15 K (kcal/mol): -1974.40686778
Atomization free energy at 298.15 K (kcal/mol): -1814.006782254