Molecule SMILES: CC#CC(C)(O)CCO
Rotational constants A, B, C (GHz): 2.70047, 0.75591, 0.67628
Dipole moment mu (Debye): 0.5308
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1766.509
Zero-point vibrational energy (Hartree): 0.178118
Internal energy at 0 K (Hartree): -424.197384
Internal energy at 298.15 K (Hartree): -424.185576
Enthalpy at 298.15 K (Hartree): -424.184632
Free energy at 298.15 K (Hartree): -424.236107
Heat capacity at 298.15 K (cal/mol K): 40.952
Atomization energy at 0 K (kcal/mol): -1968.8383529141
Atomization energy at 298.15 K (kcal/mol): -1980.0927268291
Atomization enthalpy at 298.15 K (kcal/mol): -1991.9476268571
Atomization free energy at 298.15 K (kcal/mol): -1830.2555003001