Molecule SMILES: CC(=O)N1CCC2CC12
Rotational constants A, B, C (GHz): 3.1571, 1.31066, 1.02296
Dipole moment mu (Debye): 3.8217
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1205.3028
Zero-point vibrational energy (Hartree): 0.172038
Internal energy at 0 K (Hartree): -403.179506
Internal energy at 298.15 K (Hartree): -403.170934
Enthalpy at 298.15 K (Hartree): -403.16999
Free energy at 298.15 K (Hartree): -403.213044
Heat capacity at 298.15 K (cal/mol K): 32.395
Atomization energy at 0 K (kcal/mol): -1945.691428431
Atomization energy at 298.15 K (kcal/mol): -1958.087868726
Atomization enthalpy at 298.15 K (kcal/mol): -1969.349772749
Atomization free energy at 298.15 K (kcal/mol): -1810.4883392911