Molecule SMILES: Cc1nc(co1)C=O
Rotational constants A, B, C (GHz): 5.52366, 1.40044, 1.12501
Dipole moment mu (Debye): 4.4861
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 991.5059
Zero-point vibrational energy (Hartree): 0.095266
Internal energy at 0 K (Hartree): -398.649091
Internal energy at 298.15 K (Hartree): -398.641945
Enthalpy at 298.15 K (Hartree): -398.641
Free energy at 298.15 K (Hartree): -398.680907
Heat capacity at 298.15 K (cal/mol K): 24.925
Atomization energy at 0 K (kcal/mol): -1381.051300123
Atomization energy at 298.15 K (kcal/mol): -1388.1214440261
Atomization enthalpy at 298.15 K (kcal/mol): -1395.232376014
Atomization free energy at 298.15 K (kcal/mol): -1293.751620534