Molecule SMILES: C1C=CC=CNC1=O
Rotational constants A, B, C (GHz): 3.60373, 2.07497, 1.42564
Dipole moment mu (Debye): 2.8842
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 846.275
Zero-point vibrational energy (Hartree): 0.121683
Internal energy at 0 K (Hartree): -362.715676
Internal energy at 298.15 K (Hartree): -362.70909
Enthalpy at 298.15 K (Hartree): -362.708146
Free energy at 298.15 K (Hartree): -362.74632
Heat capacity at 298.15 K (cal/mol K): 25.63
Atomization energy at 0 K (kcal/mol): -1559.167219737
Atomization energy at 298.15 K (kcal/mol): -1568.3665016771
Atomization enthalpy at 298.15 K (kcal/mol): -1576.664053184
Atomization free energy at 298.15 K (kcal/mol): -1458.0171615