Molecule SMILES: CC1(C)CC(CO1)C#N
Rotational constants A, B, C (GHz): 3.44969, 1.00222, 0.96831
Dipole moment mu (Debye): 3.4281
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1312.8013
Zero-point vibrational energy (Hartree): 0.170623
Internal energy at 0 K (Hartree): -403.183385
Internal energy at 298.15 K (Hartree): -403.174189
Enthalpy at 298.15 K (Hartree): -403.173244
Free energy at 298.15 K (Hartree): -403.217618
Heat capacity at 298.15 K (cal/mol K): 34.522
Atomization energy at 0 K (kcal/mol): -1948.1255358421
Atomization energy at 298.15 K (kcal/mol): -1960.1304105211
Atomization enthalpy at 298.15 K (kcal/mol): -1971.391687035
Atomization free energy at 298.15 K (kcal/mol): -1813.3585654571