Molecule SMILES: Cc1c(n[nH]c1N)C=O
Rotational constants A, B, C (GHz): 3.2353, 1.23193, 0.89943
Dipole moment mu (Debye): 6.4801
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1230.7125
Zero-point vibrational energy (Hartree): 0.12473
Internal energy at 0 K (Hartree): -434.097178
Internal energy at 298.15 K (Hartree): -434.088201
Enthalpy at 298.15 K (Hartree): -434.087257
Free energy at 298.15 K (Hartree): -434.131119
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1597.164144705
Atomization energy at 298.15 K (kcal/mol): -1605.750977861
Atomization enthalpy at 298.15 K (kcal/mol): -1614.640897864
Atomization free energy at 298.15 K (kcal/mol): -1488.339651398