Molecule SMILES: COC(C#N)C1(C)CC1
Rotational constants A, B, C (GHz): 2.18953, 1.30501, 1.0514
Dipole moment mu (Debye): 3.2265
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1261.2883
Zero-point vibrational energy (Hartree): 0.168796
Internal energy at 0 K (Hartree): -403.140242
Internal energy at 298.15 K (Hartree): -403.130198
Enthalpy at 298.15 K (Hartree): -403.129254
Free energy at 298.15 K (Hartree): -403.175283
Heat capacity at 298.15 K (cal/mol K): 36.207
Atomization energy at 0 K (kcal/mol): -1921.052915055
Atomization energy at 298.15 K (kcal/mol): -1932.525662102
Atomization enthalpy at 298.15 K (kcal/mol): -1943.787566125
Atomization free energy at 298.15 K (kcal/mol): -1786.792971942