Molecule SMILES: OC1C2C=CC3NC3C12
Rotational constants A, B, C (GHz): 2.47569, 1.92968, 1.5714
Dipole moment mu (Debye): 3.2037
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 925.1999
Zero-point vibrational energy (Hartree): 0.151015
Internal energy at 0 K (Hartree): -401.917382
Internal energy at 298.15 K (Hartree): -401.910586
Enthalpy at 298.15 K (Hartree): -401.909642
Free energy at 298.15 K (Hartree): -401.948238
Heat capacity at 298.15 K (cal/mol K): 28.627
Atomization energy at 0 K (kcal/mol): -1781.548879229
Atomization energy at 298.15 K (kcal/mol): -1793.2826700201
Atomization enthalpy at 298.15 K (kcal/mol): -1803.358582033
Atomization free energy at 298.15 K (kcal/mol): -1658.033772723