Molecule SMILES: N=C1NC2=C(O1)C=CC2
Rotational constants A, B, C (GHz): 5.0077, 1.30622, 1.04299
Dipole moment mu (Debye): 3.3281
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1081.9003
Zero-point vibrational energy (Hartree): 0.114335
Internal energy at 0 K (Hartree): -416.830839
Internal energy at 298.15 K (Hartree): -416.823627
Enthalpy at 298.15 K (Hartree): -416.822683
Free energy at 298.15 K (Hartree): -416.862548
Heat capacity at 298.15 K (cal/mol K): 27.896
Atomization energy at 0 K (kcal/mol): -1578.980816412
Atomization energy at 298.15 K (kcal/mol): -1587.787277718
Atomization enthalpy at 298.15 K (kcal/mol): -1596.084201716
Atomization free energy at 298.15 K (kcal/mol): -1475.749310822