Molecule SMILES: CNc1[nH]cc(n1)C=O
Rotational constants A, B, C (GHz): 5.03138, 0.92201, 0.7891
Dipole moment mu (Debye): 7.4085
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1398.1116
Zero-point vibrational energy (Hartree): 0.125311
Internal energy at 0 K (Hartree): -434.112355
Internal energy at 298.15 K (Hartree): -434.103773
Enthalpy at 298.15 K (Hartree): -434.102829
Free energy at 298.15 K (Hartree): -434.146072
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1606.687848798
Atomization energy at 298.15 K (kcal/mol): -1615.522548009
Atomization enthalpy at 298.15 K (kcal/mol): -1624.412468012
Atomization free energy at 298.15 K (kcal/mol): -1497.722793475