Molecule SMILES: CC1(C)COC(O1)C#N
Rotational constants A, B, C (GHz): 2.97651, 1.30278, 1.15287
Dipole moment mu (Debye): 3.9508
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1127.5497
Zero-point vibrational energy (Hartree): 0.146429
Internal energy at 0 K (Hartree): -439.103019
Internal energy at 298.15 K (Hartree): -439.094078
Enthalpy at 298.15 K (Hartree): -439.093134
Free energy at 298.15 K (Hartree): -439.137022
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -1761.3619146991
Atomization energy at 298.15 K (kcal/mol): -1771.7490711761
Atomization enthalpy at 298.15 K (kcal/mol): -1781.8249831891
Atomization free energy at 298.15 K (kcal/mol): -1639.565555344