Molecule SMILES: CC12C3CC1(OC23)C#N
Rotational constants A, B, C (GHz): 2.66957, 1.61028, 1.35203
Dipole moment mu (Debye): 4.7398
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 994.4846
Zero-point vibrational energy (Hartree): 0.123898
Internal energy at 0 K (Hartree): -400.695871
Internal energy at 298.15 K (Hartree): -400.688234
Enthalpy at 298.15 K (Hartree): -400.68729
Free energy at 298.15 K (Hartree): -400.727894
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1642.8913530441
Atomization energy at 298.15 K (kcal/mol): -1652.3203032781
Atomization enthalpy at 298.15 K (kcal/mol): -1661.210223281
Atomization free energy at 298.15 K (kcal/mol): -1533.479511313