Molecule SMILES: Cc1c([nH]cn1)CC=O
Rotational constants A, B, C (GHz): 3.09903, 1.2432, 0.90118
Dipole moment mu (Debye): 3.2358
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1248.0869
Zero-point vibrational energy (Hartree): 0.135838
Internal energy at 0 K (Hartree): -418.066913
Internal energy at 298.15 K (Hartree): -418.058154
Enthalpy at 298.15 K (Hartree): -418.05721
Free energy at 298.15 K (Hartree): -418.101636
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1726.7767561641
Atomization energy at 298.15 K (kcal/mol): -1736.3895665351
Atomization enthalpy at 298.15 K (kcal/mol): -1745.872482543
Atomization free energy at 298.15 K (kcal/mol): -1612.065600928