Molecule SMILES: Cn1ccn(c1=O)C
Rotational constants A, B, C (GHz): 3.65219, 2.06609, 1.34201
Dipole moment mu (Debye): 3.2929
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 901.7142
Zero-point vibrational energy (Hartree): 0.131201
Internal energy at 0 K (Hartree): -379.981176
Internal energy at 298.15 K (Hartree): -379.973079
Enthalpy at 298.15 K (Hartree): -379.972134
Free energy at 298.15 K (Hartree): -380.013737
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -1576.824067979
Atomization energy at 298.15 K (kcal/mol): -1585.963109055
Atomization enthalpy at 298.15 K (kcal/mol): -1594.853029058
Atomization free energy at 298.15 K (kcal/mol): -1469.88335669