Molecule SMILES: CC(C)OC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.31771, 1.30981, 0.93329
Dipole moment mu (Debye): 3.6954
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1311.5418
Zero-point vibrational energy (Hartree): 0.168179
Internal energy at 0 K (Hartree): -403.147608
Internal energy at 298.15 K (Hartree): -403.137608
Enthalpy at 298.15 K (Hartree): -403.136664
Free energy at 298.15 K (Hartree): -403.183573
Heat capacity at 298.15 K (cal/mol K): 36.49
Atomization energy at 0 K (kcal/mol): -1925.6751463491
Atomization energy at 298.15 K (kcal/mol): -1937.175503792
Atomization enthalpy at 298.15 K (kcal/mol): -1948.437407815
Atomization free energy at 298.15 K (kcal/mol): -1791.9950215521