Molecule SMILES: C1C=CC2C3NC3C=C12
Rotational constants A, B, C (GHz): 3.52209, 1.63148, 1.30204
Dipole moment mu (Debye): 1.2274
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 989.3764
Zero-point vibrational energy (Hartree): 0.151079
Internal energy at 0 K (Hartree): -364.792825
Internal energy at 298.15 K (Hartree): -364.78625
Enthalpy at 298.15 K (Hartree): -364.785306
Free energy at 298.15 K (Hartree): -364.823542
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1840.064093479
Atomization energy at 298.15 K (kcal/mol): -1851.9371912681
Atomization enthalpy at 298.15 K (kcal/mol): -1862.013103281
Atomization free energy at 298.15 K (kcal/mol): -1716.717786894