Molecule SMILES: CC#CCC(C)CO
Rotational constants A, B, C (GHz): 5.8419, 0.75222, 0.70919
Dipole moment mu (Debye): 1.1779
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1629.6648
Zero-point vibrational energy (Hartree): 0.174117
Internal energy at 0 K (Hartree): -348.983783
Internal energy at 298.15 K (Hartree): -348.97321
Enthalpy at 298.15 K (Hartree): -348.972265
Free energy at 298.15 K (Hartree): -349.020566
Heat capacity at 298.15 K (cal/mol K): 36.107
Atomization energy at 0 K (kcal/mol): -1875.3257067161
Atomization energy at 298.15 K (kcal/mol): -1886.4665015021
Atomization enthalpy at 298.15 K (kcal/mol): -1897.728405525
Atomization free energy at 298.15 K (kcal/mol): -1744.908628719