Molecule SMILES: CC1=CC=CC2NC2C1
Rotational constants A, B, C (GHz): 2.76087, 1.48724, 1.04764
Dipole moment mu (Debye): 1.5937
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1178.488
Zero-point vibrational energy (Hartree): 0.173039
Internal energy at 0 K (Hartree): -366.003941
Internal energy at 298.15 K (Hartree): -365.995922
Enthalpy at 298.15 K (Hartree): -365.994978
Free energy at 298.15 K (Hartree): -366.036173
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1972.1986636091
Atomization energy at 298.15 K (kcal/mol): -1984.9427438901
Atomization enthalpy at 298.15 K (kcal/mol): -1996.204647913
Atomization free energy at 298.15 K (kcal/mol): -1836.4320713871