Molecule SMILES: CCC#CCC(C)(C)O
Rotational constants A, B, C (GHz): 3.39325, 0.68376, 0.66027
Dipole moment mu (Debye): 1.1528
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1881.8654
Zero-point vibrational energy (Hartree): 0.201599
Internal energy at 0 K (Hartree): -388.280309
Internal energy at 298.15 K (Hartree): -388.268551
Enthalpy at 298.15 K (Hartree): -388.267607
Free energy at 298.15 K (Hartree): -388.319316
Heat capacity at 298.15 K (cal/mol K): 42.033
Atomization energy at 0 K (kcal/mol): -2157.2077695881
Atomization energy at 298.15 K (kcal/mol): -2170.2712519501
Atomization enthalpy at 298.15 K (kcal/mol): -2183.312143988
Atomization free energy at 298.15 K (kcal/mol): -2005.6881914301