Molecule SMILES: Cn1c(c(cn1)N)C=O
Rotational constants A, B, C (GHz): 2.41707, 1.70779, 1.008
Dipole moment mu (Debye): 1.4489
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1120.094
Zero-point vibrational energy (Hartree): 0.125463
Internal energy at 0 K (Hartree): -434.101208
Internal energy at 298.15 K (Hartree): -434.092767
Enthalpy at 298.15 K (Hartree): -434.091823
Free energy at 298.15 K (Hartree): -434.134192
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1599.693005975
Atomization energy at 298.15 K (kcal/mol): -1608.616183955
Atomization enthalpy at 298.15 K (kcal/mol): -1617.506103958
Atomization free energy at 298.15 K (kcal/mol): -1490.267986555