Molecule SMILES: CC1C2C=CC3NC3C12
Rotational constants A, B, C (GHz): 2.44522, 1.78497, 1.4966
Dipole moment mu (Debye): 1.4785
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 998.2772
Zero-point vibrational energy (Hartree): 0.173938
Internal energy at 0 K (Hartree): -365.985551
Internal energy at 298.15 K (Hartree): -365.977993
Enthalpy at 298.15 K (Hartree): -365.977048
Free energy at 298.15 K (Hartree): -366.017176
Heat capacity at 298.15 K (cal/mol K): 30.9
Atomization energy at 0 K (kcal/mol): -1960.658773099
Atomization energy at 298.15 K (kcal/mol): -1973.6921350291
Atomization enthalpy at 298.15 K (kcal/mol): -1984.953411543
Atomization free energy at 298.15 K (kcal/mol): -1824.5112829141