Molecule SMILES: OC(CC1(O)CC1)C#C
Rotational constants A, B, C (GHz): 3.51455, 0.9296, 0.86328
Dipole moment mu (Debye): 2.1451
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1393.179
Zero-point vibrational energy (Hartree): 0.156481
Internal energy at 0 K (Hartree): -422.967752
Internal energy at 298.15 K (Hartree): -422.95805
Enthalpy at 298.15 K (Hartree): -422.957105
Free energy at 298.15 K (Hartree): -423.00235
Heat capacity at 298.15 K (cal/mol K): 36.755
Atomization energy at 0 K (kcal/mol): -1825.0848261401
Atomization energy at 298.15 K (kcal/mol): -1835.8836285211
Atomization enthalpy at 298.15 K (kcal/mol): -1846.55190903
Atomization free energy at 298.15 K (kcal/mol): -1697.284460673