Molecule SMILES: CC(=O)Cc1c[nH]nc1
Rotational constants A, B, C (GHz): 3.67085, 1.00581, 0.9171
Dipole moment mu (Debye): 0.5151
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1291.7174
Zero-point vibrational energy (Hartree): 0.13657
Internal energy at 0 K (Hartree): -418.049446
Internal energy at 298.15 K (Hartree): -418.040753
Enthalpy at 298.15 K (Hartree): -418.039809
Free energy at 298.15 K (Hartree): -418.084982
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1715.8160564611
Atomization energy at 298.15 K (kcal/mol): -1725.470282426
Atomization enthalpy at 298.15 K (kcal/mol): -1734.953198434
Atomization free energy at 298.15 K (kcal/mol): -1601.6150660421