Molecule SMILES: COC(C)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.25154, 1.34087, 1.19049
Dipole moment mu (Debye): 3.1115
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1193.2773
Zero-point vibrational energy (Hartree): 0.16847
Internal energy at 0 K (Hartree): -403.138224
Internal energy at 298.15 K (Hartree): -403.128175
Enthalpy at 298.15 K (Hartree): -403.127231
Free energy at 298.15 K (Hartree): -403.173093
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -1919.786601893
Atomization energy at 298.15 K (kcal/mol): -1931.256211395
Atomization enthalpy at 298.15 K (kcal/mol): -1942.518115418
Atomization free energy at 298.15 K (kcal/mol): -1785.4187272321