Molecule SMILES: CC(C)(CCC#N)C#C
Rotational constants A, B, C (GHz): 2.9733, 0.8167, 0.75068
Dipole moment mu (Debye): 4.0749
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1570.0969
Zero-point vibrational energy (Hartree): 0.167859
Internal energy at 0 K (Hartree): -366.003309
Internal energy at 298.15 K (Hartree): -365.992757
Enthalpy at 298.15 K (Hartree): -365.991813
Free energy at 298.15 K (Hartree): -366.038973
Heat capacity at 298.15 K (cal/mol K): 38.48
Atomization energy at 0 K (kcal/mol): -1971.8020779211
Atomization energy at 298.15 K (kcal/mol): -1982.9566779051
Atomization enthalpy at 298.15 K (kcal/mol): -1994.218581928
Atomization free energy at 298.15 K (kcal/mol): -1838.1890965871