Molecule SMILES: CC(=O)Cc1c[nH]cn1
Rotational constants A, B, C (GHz): 3.63853, 1.05304, 0.92123
Dipole moment mu (Debye): 4.0544
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1273.8829
Zero-point vibrational energy (Hartree): 0.136519
Internal energy at 0 K (Hartree): -418.070172
Internal energy at 298.15 K (Hartree): -418.061596
Enthalpy at 298.15 K (Hartree): -418.060651
Free energy at 298.15 K (Hartree): -418.104768
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1728.8218079951
Atomization energy at 298.15 K (kcal/mol): -1738.549452513
Atomization enthalpy at 298.15 K (kcal/mol): -1748.031741012
Atomization free energy at 298.15 K (kcal/mol): -1614.030959116