Molecule SMILES: C1C=CC=CC2NC12
Rotational constants A, B, C (GHz): 3.40171, 2.27863, 1.49928
Dipole moment mu (Debye): 1.4799
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 845.0242
Zero-point vibrational energy (Hartree): 0.145344
Internal energy at 0 K (Hartree): -326.708675
Internal energy at 298.15 K (Hartree): -326.702172
Enthalpy at 298.15 K (Hartree): -326.701228
Free energy at 298.15 K (Hartree): -326.739041
Heat capacity at 298.15 K (cal/mol K): 26.231
Atomization energy at 0 K (kcal/mol): -1691.1072620771
Atomization energy at 298.15 K (kcal/mol): -1702.1363602611
Atomization enthalpy at 298.15 K (kcal/mol): -1711.619903778
Atomization free energy at 298.15 K (kcal/mol): -1576.667818238