Molecule SMILES: CC(=O)Nc1cc[nH]n1
Rotational constants A, B, C (GHz): 4.98941, 0.98804, 0.82906
Dipole moment mu (Debye): 2.5898
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1333.3526
Zero-point vibrational energy (Hartree): 0.125838
Internal energy at 0 K (Hartree): -434.127186
Internal energy at 298.15 K (Hartree): -434.118713
Enthalpy at 298.15 K (Hartree): -434.117769
Free energy at 298.15 K (Hartree): -434.16168
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1615.994434777
Atomization energy at 298.15 K (kcal/mol): -1624.8975324691
Atomization enthalpy at 298.15 K (kcal/mol): -1633.787452472
Atomization free energy at 298.15 K (kcal/mol): -1507.516953947