Molecule SMILES: CNc1c[nH]cc1C=O
Rotational constants A, B, C (GHz): 2.56666, 1.301, 0.8695
Dipole moment mu (Debye): 4.7392
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1287.0736
Zero-point vibrational energy (Hartree): 0.137066
Internal energy at 0 K (Hartree): -418.047886
Internal energy at 298.15 K (Hartree): -418.039217
Enthalpy at 298.15 K (Hartree): -418.038272
Free energy at 298.15 K (Hartree): -418.0813
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1714.837142421
Atomization energy at 298.15 K (kcal/mol): -1724.506428602
Atomization enthalpy at 298.15 K (kcal/mol): -1733.988717101
Atomization free energy at 298.15 K (kcal/mol): -1599.304577904