Molecule SMILES: Cn1c(cc(n1)N)C=O
Rotational constants A, B, C (GHz): 2.67426, 1.33746, 0.89759
Dipole moment mu (Debye): 2.7813
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1235.9926
Zero-point vibrational energy (Hartree): 0.124906
Internal energy at 0 K (Hartree): -434.098442
Internal energy at 298.15 K (Hartree): -434.089641
Enthalpy at 298.15 K (Hartree): -434.088697
Free energy at 298.15 K (Hartree): -434.132644
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1597.957316081
Atomization energy at 298.15 K (kcal/mol): -1606.654590821
Atomization enthalpy at 298.15 K (kcal/mol): -1615.544510824
Atomization free energy at 298.15 K (kcal/mol): -1489.296602623