Molecule SMILES: CC(=O)N1CCC=CC1
Rotational constants A, B, C (GHz): 3.08755, 1.26336, 0.966
Dipole moment mu (Debye): 3.4072
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1247.8104
Zero-point vibrational energy (Hartree): 0.172247
Internal energy at 0 K (Hartree): -403.19645
Internal energy at 298.15 K (Hartree): -403.18774
Enthalpy at 298.15 K (Hartree): -403.186796
Free energy at 298.15 K (Hartree): -403.230183
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1956.3239409271
Atomization energy at 298.15 K (kcal/mol): -1968.63378498
Atomization enthalpy at 298.15 K (kcal/mol): -1979.895689003
Atomization free energy at 298.15 K (kcal/mol): -1821.243216042