Molecule SMILES: CC1(C)CC(C)(O1)C#N
Rotational constants A, B, C (GHz): 2.66263, 1.33832, 1.05094
Dipole moment mu (Debye): 4.2891
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1214.5071
Zero-point vibrational energy (Hartree): 0.167989
Internal energy at 0 K (Hartree): -403.166357
Internal energy at 298.15 K (Hartree): -403.156523
Enthalpy at 298.15 K (Hartree): -403.155579
Free energy at 298.15 K (Hartree): -403.200727
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1937.4403125901
Atomization energy at 298.15 K (kcal/mol): -1949.0448365271
Atomization enthalpy at 298.15 K (kcal/mol): -1960.30674055
Atomization free energy at 298.15 K (kcal/mol): -1802.759310938