Molecule SMILES: Cc1c([nH]nn1)CC=O
Rotational constants A, B, C (GHz): 3.03036, 1.1372, 0.88233
Dipole moment mu (Debye): 3.2261
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1272.697
Zero-point vibrational energy (Hartree): 0.12368
Internal energy at 0 K (Hartree): -434.08186
Internal energy at 298.15 K (Hartree): -434.072962
Enthalpy at 298.15 K (Hartree): -434.072017
Free energy at 298.15 K (Hartree): -434.118034
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1587.5519618431
Atomization energy at 298.15 K (kcal/mol): -1596.1883682101
Atomization enthalpy at 298.15 K (kcal/mol): -1605.0776607041
Atomization free energy at 298.15 K (kcal/mol): -1480.1286961331