Molecule SMILES: COC1(CC1(C)C)C#N
Rotational constants A, B, C (GHz): 2.07117, 1.56222, 1.06174
Dipole moment mu (Debye): 3.6287
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1214.1712
Zero-point vibrational energy (Hartree): 0.167842
Internal energy at 0 K (Hartree): -403.146773
Internal energy at 298.15 K (Hartree): -403.136507
Enthalpy at 298.15 K (Hartree): -403.135563
Free energy at 298.15 K (Hartree): -403.181473
Heat capacity at 298.15 K (cal/mol K): 37.351
Atomization energy at 0 K (kcal/mol): -1925.1511763341
Atomization energy at 298.15 K (kcal/mol): -1936.484616383
Atomization enthalpy at 298.15 K (kcal/mol): -1947.746520406
Atomization free energy at 298.15 K (kcal/mol): -1790.6772526521