Molecule SMILES: OC(C=O)C#CC1CO1
Rotational constants A, B, C (GHz): 4.95457, 0.62235, 0.58638
Dipole moment mu (Debye): 1.1455
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1813.4192
Zero-point vibrational energy (Hartree): 0.109454
Internal energy at 0 K (Hartree): -457.701964
Internal energy at 298.15 K (Hartree): -457.692728
Enthalpy at 298.15 K (Hartree): -457.691784
Free energy at 298.15 K (Hartree): -457.738029
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1522.3098511131
Atomization energy at 298.15 K (kcal/mol): -1529.846234203
Atomization enthalpy at 298.15 K (kcal/mol): -1538.143158201
Atomization free energy at 298.15 K (kcal/mol): -1421.915941221