Molecule SMILES: OC1C2CN2C11CC1
Rotational constants A, B, C (GHz): 3.02994, 2.28643, 1.69091
Dipole moment mu (Debye): 1.9302
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 821.4721
Zero-point vibrational energy (Hartree): 0.142167
Internal energy at 0 K (Hartree): -363.792648
Internal energy at 298.15 K (Hartree): -363.785416
Enthalpy at 298.15 K (Hartree): -363.784471
Free energy at 298.15 K (Hartree): -363.823745
Heat capacity at 298.15 K (cal/mol K): 28.314
Atomization energy at 0 K (kcal/mol): -1607.125222571
Atomization energy at 298.15 K (kcal/mol): -1617.6962391851
Atomization enthalpy at 298.15 K (kcal/mol): -1627.179155193
Atomization free energy at 298.15 K (kcal/mol): -1492.888464139