Molecule SMILES: CC(C)(CC#C)C#N
Rotational constants A, B, C (GHz): 3.9204, 1.26234, 1.21352
Dipole moment mu (Debye): 3.6028
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1055.6038
Zero-point vibrational energy (Hartree): 0.139371
Internal energy at 0 K (Hartree): -326.717834
Internal energy at 298.15 K (Hartree): -326.70864
Enthalpy at 298.15 K (Hartree): -326.707696
Free energy at 298.15 K (Hartree): -326.751103
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1696.854617008
Atomization energy at 298.15 K (kcal/mol): -1706.1950884731
Atomization enthalpy at 298.15 K (kcal/mol): -1715.67863199
Atomization free energy at 298.15 K (kcal/mol): -1584.2368317961