Molecule SMILES: CCC#CC(C)CO
Rotational constants A, B, C (GHz): 4.94071, 0.74042, 0.68692
Dipole moment mu (Debye): 1.4113
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1700.5253
Zero-point vibrational energy (Hartree): 0.174655
Internal energy at 0 K (Hartree): -348.983529
Internal energy at 298.15 K (Hartree): -348.973086
Enthalpy at 298.15 K (Hartree): -348.972142
Free energy at 298.15 K (Hartree): -349.020173
Heat capacity at 298.15 K (cal/mol K): 35.948
Atomization energy at 0 K (kcal/mol): -1875.16631943
Atomization energy at 298.15 K (kcal/mol): -1886.3886903861
Atomization enthalpy at 298.15 K (kcal/mol): -1897.651221918
Atomization free energy at 298.15 K (kcal/mol): -1744.6620176821