Molecule SMILES: C1CC(=O)NC=CC=C1
Rotational constants A, B, C (GHz): 2.34892, 1.68934, 1.10102
Dipole moment mu (Debye): 2.7773
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1105.021
Zero-point vibrational energy (Hartree): 0.150502
Internal energy at 0 K (Hartree): -401.992425
Internal energy at 298.15 K (Hartree): -401.984603
Enthalpy at 298.15 K (Hartree): -401.983659
Free energy at 298.15 K (Hartree): -402.024895
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1828.6390371161
Atomization energy at 298.15 K (kcal/mol): -1839.729003673
Atomization enthalpy at 298.15 K (kcal/mol): -1849.804915686
Atomization free energy at 298.15 K (kcal/mol): -1706.1367301361