Molecule SMILES: CC1(C)COC1C#N
Rotational constants A, B, C (GHz): 3.07573, 1.74966, 1.44452
Dipole moment mu (Debye): 4.4165
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 930.4054
Zero-point vibrational energy (Hartree): 0.14091
Internal energy at 0 K (Hartree): -363.860668
Internal energy at 298.15 K (Hartree): -363.852265
Enthalpy at 298.15 K (Hartree): -363.85132
Free energy at 298.15 K (Hartree): -363.893887
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1649.808384751
Atomization energy at 298.15 K (kcal/mol): -1659.644588326
Atomization enthalpy at 298.15 K (kcal/mol): -1669.127504334
Atomization free energy at 298.15 K (kcal/mol): -1536.903200417