Molecule SMILES: CC#CCC(O)CCO
Rotational constants A, B, C (GHz): 6.00282, 0.51466, 0.4936
Dipole moment mu (Debye): 0.281
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 2237.6017
Zero-point vibrational energy (Hartree): 0.178752
Internal energy at 0 K (Hartree): -424.19648
Internal energy at 298.15 K (Hartree): -424.184692
Enthalpy at 298.15 K (Hartree): -424.183748
Free energy at 298.15 K (Hartree): -424.235839
Heat capacity at 298.15 K (cal/mol K): 39.852
Atomization energy at 0 K (kcal/mol): -1968.2710847781
Atomization energy at 298.15 K (kcal/mol): -1979.538008873
Atomization enthalpy at 298.15 K (kcal/mol): -1991.392908901
Atomization free energy at 298.15 K (kcal/mol): -1830.0873278881