Molecule SMILES: CC1CC2(CN(C)C2)O1
Rotational constants A, B, C (GHz): 4.97102, 0.88738, 0.87402
Dipole moment mu (Debye): 0.9111
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1459.6987
Zero-point vibrational energy (Hartree): 0.193149
Internal energy at 0 K (Hartree): -404.314514
Internal energy at 298.15 K (Hartree): -404.305277
Enthalpy at 298.15 K (Hartree): -404.304333
Free energy at 298.15 K (Hartree): -404.348758
Heat capacity at 298.15 K (cal/mol K): 34.952
Atomization energy at 0 K (kcal/mol): -2030.067543589
Atomization energy at 298.15 K (kcal/mol): -2043.8237958871
Atomization enthalpy at 298.15 K (kcal/mol): -2056.27169192
Atomization free energy at 298.15 K (kcal/mol): -1881.936514031