Molecule SMILES: Cc1c([nH]nc1C=O)C
Rotational constants A, B, C (GHz): 3.21185, 1.22005, 0.89401
Dipole moment mu (Debye): 5.9931
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1265.9546
Zero-point vibrational energy (Hartree): 0.135595
Internal energy at 0 K (Hartree): -418.052084
Internal energy at 298.15 K (Hartree): -418.042844
Enthalpy at 298.15 K (Hartree): -418.0419
Free energy at 298.15 K (Hartree): -418.087371
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1717.471425203
Atomization energy at 298.15 K (kcal/mol): -1726.7824037451
Atomization enthalpy at 298.15 K (kcal/mol): -1736.265319753
Atomization free energy at 298.15 K (kcal/mol): -1603.1141850431