Molecule SMILES: CC(=O)NC1CC=CC1
Rotational constants A, B, C (GHz): 3.77066, 0.88671, 0.88217
Dipole moment mu (Debye): 3.4136
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1431.4122
Zero-point vibrational energy (Hartree): 0.171102
Internal energy at 0 K (Hartree): -403.200355
Internal energy at 298.15 K (Hartree): -403.190994
Enthalpy at 298.15 K (Hartree): -403.19005
Free energy at 298.15 K (Hartree): -403.236812
Heat capacity at 298.15 K (cal/mol K): 33.66
Atomization energy at 0 K (kcal/mol): -1958.774363572
Atomization energy at 298.15 K (kcal/mol): -1970.675699266
Atomization enthalpy at 298.15 K (kcal/mol): -1981.937603289
Atomization free energy at 298.15 K (kcal/mol): -1825.402973203