Molecule SMILES: CCC1=C(CC(=O)N1)C
Rotational constants A, B, C (GHz): 2.23055, 1.31684, 0.88295
Dipole moment mu (Debye): 3.8227
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1353.0417
Zero-point vibrational energy (Hartree): 0.170062
Internal energy at 0 K (Hartree): -403.215882
Internal energy at 298.15 K (Hartree): -403.206208
Enthalpy at 298.15 K (Hartree): -403.205264
Free energy at 298.15 K (Hartree): -403.250643
Heat capacity at 298.15 K (cal/mol K): 35.405
Atomization energy at 0 K (kcal/mol): -1968.5176958151
Atomization energy at 298.15 K (kcal/mol): -1980.2226211921
Atomization enthalpy at 298.15 K (kcal/mol): -1991.484525215
Atomization free energy at 298.15 K (kcal/mol): -1834.0820501821