Molecule SMILES: CCC(=O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.5414, 1.0768, 1.00469
Dipole moment mu (Debye): 1.2073
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1287.0445
Zero-point vibrational energy (Hartree): 0.170178
Internal energy at 0 K (Hartree): -403.12184
Internal energy at 298.15 K (Hartree): -403.112799
Enthalpy at 298.15 K (Hartree): -403.111854
Free energy at 298.15 K (Hartree): -403.156509
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -1909.5054944371
Atomization energy at 298.15 K (kcal/mol): -1921.607633011
Atomization enthalpy at 298.15 K (kcal/mol): -1932.868909525
Atomization free energy at 298.15 K (kcal/mol): -1775.0121179761