Molecule SMILES: CC(=O)NC1=CCCC1
Rotational constants A, B, C (GHz): 4.29635, 0.92126, 0.77538
Dipole moment mu (Debye): 3.0028
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1494.224
Zero-point vibrational energy (Hartree): 0.171249
Internal energy at 0 K (Hartree): -403.207667
Internal energy at 298.15 K (Hartree): -403.19816
Enthalpy at 298.15 K (Hartree): -403.197216
Free energy at 298.15 K (Hartree): -403.246384
Heat capacity at 298.15 K (cal/mol K): 33.828
Atomization energy at 0 K (kcal/mol): -1963.36270938
Atomization energy at 298.15 K (kcal/mol): -1975.17242876
Atomization enthalpy at 298.15 K (kcal/mol): -1986.434332783
Atomization free energy at 298.15 K (kcal/mol): -1831.409489351