Molecule SMILES: OC(CC#C)C1CCO1
Rotational constants A, B, C (GHz): 3.76592, 0.87795, 0.76968
Dipole moment mu (Debye): 1.6685
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1487.3548
Zero-point vibrational energy (Hartree): 0.156741
Internal energy at 0 K (Hartree): -422.96676
Internal energy at 298.15 K (Hartree): -422.956937
Enthalpy at 298.15 K (Hartree): -422.955993
Free energy at 298.15 K (Hartree): -423.002394
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -1824.4623372121
Atomization energy at 298.15 K (kcal/mol): -1835.1852110041
Atomization enthalpy at 298.15 K (kcal/mol): -1845.854119022
Atomization free energy at 298.15 K (kcal/mol): -1697.3120710691