Molecule SMILES: CC(=O)N1C2CCC12C
Rotational constants A, B, C (GHz): 2.75823, 1.36663, 1.04913
Dipole moment mu (Debye): 3.4047
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1209.0289
Zero-point vibrational energy (Hartree): 0.169038
Internal energy at 0 K (Hartree): -403.143521
Internal energy at 298.15 K (Hartree): -403.13409
Enthalpy at 298.15 K (Hartree): -403.133146
Free energy at 298.15 K (Hartree): -403.177889
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1923.110517066
Atomization energy at 298.15 K (kcal/mol): -1934.96792713
Atomization enthalpy at 298.15 K (kcal/mol): -1946.229831153
Atomization free energy at 298.15 K (kcal/mol): -1788.428260396