Molecule SMILES: CC1CCC11CC(=O)N1
Rotational constants A, B, C (GHz): 3.1273, 1.17333, 1.01105
Dipole moment mu (Debye): 3.9208
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1241.4364
Zero-point vibrational energy (Hartree): 0.170864
Internal energy at 0 K (Hartree): -403.170812
Internal energy at 298.15 K (Hartree): -403.162107
Enthalpy at 298.15 K (Hartree): -403.161163
Free energy at 298.15 K (Hartree): -403.204268
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1940.2358651851
Atomization energy at 298.15 K (kcal/mol): -1952.5488467831
Atomization enthalpy at 298.15 K (kcal/mol): -1963.810750806
Atomization free energy at 298.15 K (kcal/mol): -1804.9813203071