Molecule SMILES: CCC1=CC(=O)NC1C
Rotational constants A, B, C (GHz): 2.72349, 1.16841, 0.91197
Dipole moment mu (Debye): 4.7561
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1334.9893
Zero-point vibrational energy (Hartree): 0.170928
Internal energy at 0 K (Hartree): -403.21331
Internal energy at 298.15 K (Hartree): -403.203831
Enthalpy at 298.15 K (Hartree): -403.202887
Free energy at 298.15 K (Hartree): -403.248121
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -1966.903742667
Atomization energy at 298.15 K (kcal/mol): -1978.731032299
Atomization enthalpy at 298.15 K (kcal/mol): -1989.992936322
Atomization free energy at 298.15 K (kcal/mol): -1832.4994724841