Molecule SMILES: CCC1=CC(C)C(=O)N1
Rotational constants A, B, C (GHz): 3.20064, 1.07086, 0.86062
Dipole moment mu (Debye): 3.594
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1399.8582
Zero-point vibrational energy (Hartree): 0.170563
Internal energy at 0 K (Hartree): -403.212352
Internal energy at 298.15 K (Hartree): -403.202842
Enthalpy at 298.15 K (Hartree): -403.201898
Free energy at 298.15 K (Hartree): -403.246935
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1966.3025890451
Atomization energy at 298.15 K (kcal/mol): -1978.1104258981
Atomization enthalpy at 298.15 K (kcal/mol): -1989.372329921
Atomization free energy at 298.15 K (kcal/mol): -1831.7552468101