Molecule SMILES: C1CN2C(=N1)C=CC2=O
Rotational constants A, B, C (GHz): 3.23401, 1.72174, 1.1395
Dipole moment mu (Debye): 1.5423
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1000.892
Zero-point vibrational energy (Hartree): 0.115944
Internal energy at 0 K (Hartree): -416.867365
Internal energy at 298.15 K (Hartree): -416.860456
Enthalpy at 298.15 K (Hartree): -416.859512
Free energy at 298.15 K (Hartree): -416.899185
Heat capacity at 298.15 K (cal/mol K): 25.826
Atomization energy at 0 K (kcal/mol): -1601.901210146
Atomization energy at 298.15 K (kcal/mol): -1610.897806679
Atomization enthalpy at 298.15 K (kcal/mol): -1619.194730677
Atomization free energy at 298.15 K (kcal/mol): -1498.7393580551