Molecule SMILES: CC1COCC(O1)C#N
Rotational constants A, B, C (GHz): 2.39923, 1.44674, 1.13793
Dipole moment mu (Debye): 3.77
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1134.1954
Zero-point vibrational energy (Hartree): 0.148112
Internal energy at 0 K (Hartree): -439.09565
Internal energy at 298.15 K (Hartree): -439.087221
Enthalpy at 298.15 K (Hartree): -439.086277
Free energy at 298.15 K (Hartree): -439.128696
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1756.7378008781
Atomization energy at 298.15 K (kcal/mol): -1767.446241963
Atomization enthalpy at 298.15 K (kcal/mol): -1777.522153976
Atomization free energy at 298.15 K (kcal/mol): -1634.34091541