Molecule SMILES: c1ccn(c1)CC=O
Rotational constants A, B, C (GHz): 6.33619, 1.17175, 1.08416
Dipole moment mu (Debye): 1.2003
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1063.6671
Zero-point vibrational energy (Hartree): 0.118967
Internal energy at 0 K (Hartree): -362.698593
Internal energy at 298.15 K (Hartree): -362.691162
Enthalpy at 298.15 K (Hartree): -362.690217
Free energy at 298.15 K (Hartree): -362.732147
Heat capacity at 298.15 K (cal/mol K): 26.343
Atomization energy at 0 K (kcal/mol): -1548.44748349
Atomization energy at 298.15 K (kcal/mol): -1557.1165203251
Atomization enthalpy at 298.15 K (kcal/mol): -1565.413444323
Atomization free energy at 298.15 K (kcal/mol): -1449.123476443