Molecule SMILES: O=C1C=CC=CC2NC12
Rotational constants A, B, C (GHz): 2.49178, 1.8227, 1.20446
Dipole moment mu (Debye): 3.4225
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1013.8877
Zero-point vibrational energy (Hartree): 0.126886
Internal energy at 0 K (Hartree): -400.748331
Internal energy at 298.15 K (Hartree): -400.741222
Enthalpy at 298.15 K (Hartree): -400.740277
Free energy at 298.15 K (Hartree): -400.780029
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1675.8104751841
Atomization energy at 298.15 K (kcal/mol): -1685.57075017
Atomization enthalpy at 298.15 K (kcal/mol): -1694.460042664
Atomization free energy at 298.15 K (kcal/mol): -1566.1946930281