Molecule SMILES: CC(C)(C)CCC#C
Rotational constants A, B, C (GHz): 3.98117, 0.95626, 0.93999
Dipole moment mu (Debye): 0.8851
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1369.7083
Zero-point vibrational energy (Hartree): 0.196802
Internal energy at 0 K (Hartree): -313.051121
Internal energy at 298.15 K (Hartree): -313.040851
Enthalpy at 298.15 K (Hartree): -313.039907
Free energy at 298.15 K (Hartree): -313.085993
Heat capacity at 298.15 K (cal/mol K): 38.23
Atomization energy at 0 K (kcal/mol): -2053.9141406071
Atomization energy at 298.15 K (kcal/mol): -2067.022803617
Atomization enthalpy at 298.15 K (kcal/mol): -2079.471327159
Atomization free energy at 298.15 K (kcal/mol): -1909.182954811