Molecule SMILES: c1c2n(nn1)C=CC2=O
Rotational constants A, B, C (GHz): 3.71949, 1.70871, 1.17084
Dipole moment mu (Debye): 2.6708
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.1146
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 928.4692
Zero-point vibrational energy (Hartree): 0.080231
Internal energy at 0 K (Hartree): -431.674631
Internal energy at 298.15 K (Hartree): -431.668577
Enthalpy at 298.15 K (Hartree): -431.667633
Free energy at 298.15 K (Hartree): -431.705217
Heat capacity at 298.15 K (cal/mol K): 23.048
Atomization energy at 0 K (kcal/mol): -1332.69733911
Atomization energy at 298.15 K (kcal/mol): -1339.564170097
Atomization enthalpy at 298.15 K (kcal/mol): -1346.08210608
Atomization free energy at 298.15 K (kcal/mol): -1248.509476652