Molecule SMILES: Cc1ccn(c1C=O)C
Rotational constants A, B, C (GHz): 2.32038, 1.6785, 0.98586
Dipole moment mu (Debye): 2.7941
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1182.2438
Zero-point vibrational energy (Hartree): 0.147553
Internal energy at 0 K (Hartree): -402.011754
Internal energy at 298.15 K (Hartree): -402.002588
Enthalpy at 298.15 K (Hartree): -402.001644
Free energy at 298.15 K (Hartree): -402.046592
Heat capacity at 298.15 K (cal/mol K): 32.471
Atomization energy at 0 K (kcal/mol): -1840.768158577
Atomization energy at 298.15 K (kcal/mol): -1851.0147530381
Atomization enthalpy at 298.15 K (kcal/mol): -1861.090665051
Atomization free energy at 298.15 K (kcal/mol): -1719.751792909