Molecule SMILES: CC#CCCO
Rotational constants A, B, C (GHz): 19.69511, 1.20925, 1.16405
Dipole moment mu (Debye): 1.514
Isotropic polarizability alpha (Bohr^3): 57.94
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 987.2389
Zero-point vibrational energy (Hartree): 0.117711
Internal energy at 0 K (Hartree): -270.405973
Internal energy at 298.15 K (Hartree): -270.397985
Enthalpy at 298.15 K (Hartree): -270.397041
Free energy at 298.15 K (Hartree): -270.439567
Heat capacity at 298.15 K (cal/mol K): 25.727
Atomization energy at 0 K (kcal/mol): -1321.12607315
Atomization energy at 298.15 K (kcal/mol): -1328.556407219
Atomization enthalpy at 298.15 K (kcal/mol): -1336.262217739
Atomization free energy at 298.15 K (kcal/mol): -1233.704029306