Molecule SMILES: CC1(C)OCCC1C#N
Rotational constants A, B, C (GHz): 2.27615, 1.51764, 1.16485
Dipole moment mu (Debye): 2.9354
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1137.6838
Zero-point vibrational energy (Hartree): 0.170611
Internal energy at 0 K (Hartree): -403.18288
Internal energy at 298.15 K (Hartree): -403.173566
Enthalpy at 298.15 K (Hartree): -403.172622
Free energy at 298.15 K (Hartree): -403.216851
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1947.8086437971
Atomization energy at 298.15 K (kcal/mol): -1959.739472414
Atomization enthalpy at 298.15 K (kcal/mol): -1971.001376437
Atomization free energy at 298.15 K (kcal/mol): -1812.8772660541