Molecule SMILES: CCC(=O)N1CC=CC1
Rotational constants A, B, C (GHz): 4.04628, 1.01779, 0.82984
Dipole moment mu (Debye): 3.6206
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1402.513
Zero-point vibrational energy (Hartree): 0.170977
Internal energy at 0 K (Hartree): -403.195716
Internal energy at 298.15 K (Hartree): -403.186504
Enthalpy at 298.15 K (Hartree): -403.185559
Free energy at 298.15 K (Hartree): -403.23046
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1955.863349321
Atomization energy at 298.15 K (kcal/mol): -1967.858183856
Atomization enthalpy at 298.15 K (kcal/mol): -1979.11946037
Atomization free energy at 298.15 K (kcal/mol): -1821.417036035