Molecule SMILES: CNc1cc(n[nH]1)C=O
Rotational constants A, B, C (GHz): 5.09649, 0.89576, 0.76636
Dipole moment mu (Debye): 6.9294
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1422.3567
Zero-point vibrational energy (Hartree): 0.125321
Internal energy at 0 K (Hartree): -434.086384
Internal energy at 298.15 K (Hartree): -434.077824
Enthalpy at 298.15 K (Hartree): -434.07688
Free energy at 298.15 K (Hartree): -434.119977
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1590.3908125591
Atomization energy at 298.15 K (kcal/mol): -1599.2393169681
Atomization enthalpy at 298.15 K (kcal/mol): -1608.129236971
Atomization free energy at 298.15 K (kcal/mol): -1481.34794612