Molecule SMILES: CC(C)(C)CC#C
Rotational constants A, B, C (GHz): 4.29531, 1.67601, 1.65965
Dipole moment mu (Debye): 0.6059
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 881.4735
Zero-point vibrational energy (Hartree): 0.1684
Internal energy at 0 K (Hartree): -273.765811
Internal energy at 298.15 K (Hartree): -273.756977
Enthalpy at 298.15 K (Hartree): -273.756033
Free energy at 298.15 K (Hartree): -273.798006
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1779.070218679
Atomization energy at 298.15 K (kcal/mol): -1790.413698872
Atomization enthalpy at 298.15 K (kcal/mol): -1801.083861908
Atomization free energy at 298.15 K (kcal/mol): -1655.157271467