Molecule SMILES: CN1CC11CC2OC12
Rotational constants A, B, C (GHz): 4.2896, 1.62827, 1.57579
Dipole moment mu (Debye): 2.5207
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 885.6098
Zero-point vibrational energy (Hartree): 0.14151
Internal energy at 0 K (Hartree): -363.781906
Internal energy at 298.15 K (Hartree): -363.77471
Enthalpy at 298.15 K (Hartree): -363.773766
Free energy at 298.15 K (Hartree): -363.813117
Heat capacity at 298.15 K (cal/mol K): 27.798
Atomization energy at 0 K (kcal/mol): -1600.384520893
Atomization energy at 298.15 K (kcal/mol): -1610.9781278311
Atomization enthalpy at 298.15 K (kcal/mol): -1620.461671348
Atomization free energy at 298.15 K (kcal/mol): -1486.219298487