Molecule SMILES: Cc1ccnn1C(=O)C
Rotational constants A, B, C (GHz): 2.60661, 1.69084, 1.0386
Dipole moment mu (Debye): 1.4209
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1120.2671
Zero-point vibrational energy (Hartree): 0.1361
Internal energy at 0 K (Hartree): -418.07082
Internal energy at 298.15 K (Hartree): -418.062314
Enthalpy at 298.15 K (Hartree): -418.06137
Free energy at 298.15 K (Hartree): -418.104146
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1729.228433827
Atomization energy at 298.15 K (kcal/mol): -1739.000003975
Atomization enthalpy at 298.15 K (kcal/mol): -1748.482919983
Atomization free energy at 298.15 K (kcal/mol): -1613.6406485181