Molecule SMILES: CC(=O)n1cccn1
Rotational constants A, B, C (GHz): 4.87757, 1.74876, 1.29747
Dipole moment mu (Debye): 1.5086
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 888.6133
Zero-point vibrational energy (Hartree): 0.108302
Internal energy at 0 K (Hartree): -378.775458
Internal energy at 298.15 K (Hartree): -378.768468
Enthalpy at 298.15 K (Hartree): -378.767523
Free energy at 298.15 K (Hartree): -378.807022
Heat capacity at 298.15 K (cal/mol K): 25.193
Atomization energy at 0 K (kcal/mol): -1448.076791431
Atomization energy at 298.15 K (kcal/mol): -1456.133379482
Atomization enthalpy at 298.15 K (kcal/mol): -1463.837307475
Atomization free energy at 298.15 K (kcal/mol): -1353.8814154411