Molecule SMILES: CCC(O)C1OC1C#C
Rotational constants A, B, C (GHz): 2.26024, 1.19192, 0.90327
Dipole moment mu (Debye): 0.7098
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1338.2614
Zero-point vibrational energy (Hartree): 0.155723
Internal energy at 0 K (Hartree): -422.964877
Internal energy at 298.15 K (Hartree): -422.954838
Enthalpy at 298.15 K (Hartree): -422.953894
Free energy at 298.15 K (Hartree): -423.00054
Heat capacity at 298.15 K (cal/mol K): 36.538
Atomization energy at 0 K (kcal/mol): -1823.2807377651
Atomization energy at 298.15 K (kcal/mol): -1833.868069613
Atomization enthalpy at 298.15 K (kcal/mol): -1844.536977631
Atomization free energy at 298.15 K (kcal/mol): -1696.148669383