Molecule SMILES: C1OC1C1=CC2NC2C1
Rotational constants A, B, C (GHz): 4.6186, 1.04482, 0.96893
Dipole moment mu (Debye): 3.0132
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1239.8222
Zero-point vibrational energy (Hartree): 0.149024
Internal energy at 0 K (Hartree): -401.903734
Internal energy at 298.15 K (Hartree): -401.896209
Enthalpy at 298.15 K (Hartree): -401.895264
Free energy at 298.15 K (Hartree): -401.936225
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1772.9846363971
Atomization energy at 298.15 K (kcal/mol): -1784.2609731271
Atomization enthalpy at 298.15 K (kcal/mol): -1794.336257631
Atomization free energy at 298.15 K (kcal/mol): -1650.495507106