Molecule SMILES: CC(CC(C)C#N)C#C
Rotational constants A, B, C (GHz): 2.57514, 0.88938, 0.81931
Dipole moment mu (Debye): 3.6679
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1516.9181
Zero-point vibrational energy (Hartree): 0.168327
Internal energy at 0 K (Hartree): -366.005333
Internal energy at 298.15 K (Hartree): -365.994754
Enthalpy at 298.15 K (Hartree): -365.99381
Free energy at 298.15 K (Hartree): -366.041417
Heat capacity at 298.15 K (cal/mol K): 38
Atomization energy at 0 K (kcal/mol): -1973.0721561371
Atomization energy at 298.15 K (kcal/mol): -1984.2098133781
Atomization enthalpy at 298.15 K (kcal/mol): -1995.471717401
Atomization free energy at 298.15 K (kcal/mol): -1839.7227285831