Molecule SMILES: OC1CC(O)(CC#C)C1
Rotational constants A, B, C (GHz): 2.77122, 1.16966, 0.99176
Dipole moment mu (Debye): 0.9262
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1245.4727
Zero-point vibrational energy (Hartree): 0.15657
Internal energy at 0 K (Hartree): -422.979507
Internal energy at 298.15 K (Hartree): -422.970112
Enthalpy at 298.15 K (Hartree): -422.969167
Free energy at 298.15 K (Hartree): -423.013405
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -1832.4611944351
Atomization energy at 298.15 K (kcal/mol): -1843.452642079
Atomization enthalpy at 298.15 K (kcal/mol): -1854.1209225881
Atomization free energy at 298.15 K (kcal/mol): -1704.221572668