Molecule SMILES: CC1(CO1)C(CO)C#C
Rotational constants A, B, C (GHz): 1.91611, 1.51258, 1.04033
Dipole moment mu (Debye): 2.8716
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1213.7848
Zero-point vibrational energy (Hartree): 0.15622
Internal energy at 0 K (Hartree): -422.968736
Internal energy at 298.15 K (Hartree): -422.958937
Enthalpy at 298.15 K (Hartree): -422.957993
Free energy at 298.15 K (Hartree): -423.00335
Heat capacity at 298.15 K (cal/mol K): 36.472
Atomization energy at 0 K (kcal/mol): -1825.702294996
Atomization energy at 298.15 K (kcal/mol): -1836.440229004
Atomization enthalpy at 298.15 K (kcal/mol): -1847.109137022
Atomization free energy at 298.15 K (kcal/mol): -1697.911969673