Molecule SMILES: CC1=CC2NC2C=CC1
Rotational constants A, B, C (GHz): 2.76607, 1.53262, 1.16559
Dipole moment mu (Debye): 1.1304
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1123.2075
Zero-point vibrational energy (Hartree): 0.173073
Internal energy at 0 K (Hartree): -365.996284
Internal energy at 298.15 K (Hartree): -365.98832
Enthalpy at 298.15 K (Hartree): -365.987376
Free energy at 298.15 K (Hartree): -366.028329
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1967.393827196
Atomization energy at 298.15 K (kcal/mol): -1980.172420472
Atomization enthalpy at 298.15 K (kcal/mol): -1991.434324495
Atomization free energy at 298.15 K (kcal/mol): -1831.509890791