Molecule SMILES: c1c(nc[nH]1)C=O
Rotational constants A, B, C (GHz): 8.39202, 2.03273, 1.63636
Dipole moment mu (Debye): 6.8913
Isotropic polarizability alpha (Bohr^3): 55.26
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 686.5487
Zero-point vibrational energy (Hartree): 0.080548
Internal energy at 0 K (Hartree): -339.481708
Internal energy at 298.15 K (Hartree): -339.476121
Enthalpy at 298.15 K (Hartree): -339.475177
Free energy at 298.15 K (Hartree): -339.511215
Heat capacity at 298.15 K (cal/mol K): 19.978
Atomization energy at 0 K (kcal/mol): -1167.9366935431
Atomization energy at 298.15 K (kcal/mol): -1174.20739098
Atomization enthalpy at 298.15 K (kcal/mol): -1180.133585976
Atomization free energy at 298.15 K (kcal/mol): -1094.9486117171