Molecule SMILES: CC#CC(C)CO
Rotational constants A, B, C (GHz): 6.07246, 1.15686, 1.01556
Dipole moment mu (Debye): 1.4622
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1159.9415
Zero-point vibrational energy (Hartree): 0.145766
Internal energy at 0 K (Hartree): -309.695742
Internal energy at 298.15 K (Hartree): -309.6864
Enthalpy at 298.15 K (Hartree): -309.685456
Free energy at 298.15 K (Hartree): -309.731225
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -1598.768057709
Atomization energy at 298.15 K (kcal/mol): -1608.015030333
Atomization enthalpy at 298.15 K (kcal/mol): -1617.499201359
Atomization free energy at 298.15 K (kcal/mol): -1490.033298189