Molecule SMILES: Cc1nc([nH]n1)CC=O
Rotational constants A, B, C (GHz): 4.59141, 0.86848, 0.79833
Dipole moment mu (Debye): 1.5198
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1421.6452
Zero-point vibrational energy (Hartree): 0.124289
Internal energy at 0 K (Hartree): -434.113259
Internal energy at 298.15 K (Hartree): -434.104498
Enthalpy at 298.15 K (Hartree): -434.103553
Free energy at 298.15 K (Hartree): -434.148643
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1607.2551169341
Atomization energy at 298.15 K (kcal/mol): -1615.977492034
Atomization enthalpy at 298.15 K (kcal/mol): -1624.866784528
Atomization free energy at 298.15 K (kcal/mol): -1499.336119114