Molecule SMILES: CN1CC11CC2(O)CC12
Rotational constants A, B, C (GHz): 3.7209, 1.09637, 1.08084
Dipole moment mu (Debye): 1.6572
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1221.7075
Zero-point vibrational energy (Hartree): 0.169722
Internal energy at 0 K (Hartree): -403.079084
Internal energy at 298.15 K (Hartree): -403.070386
Enthalpy at 298.15 K (Hartree): -403.069442
Free energy at 298.15 K (Hartree): -403.111956
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1882.6757196331
Atomization energy at 298.15 K (kcal/mol): -1894.993093794
Atomization enthalpy at 298.15 K (kcal/mol): -1906.254997817
Atomization free energy at 298.15 K (kcal/mol): -1747.0547094991