Molecule SMILES: OCC12CC1OC2C#C
Rotational constants A, B, C (GHz): 2.09302, 1.57269, 1.08868
Dipole moment mu (Debye): 1.7111
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1137.0879
Zero-point vibrational energy (Hartree): 0.133742
Internal energy at 0 K (Hartree): -421.73335
Internal energy at 298.15 K (Hartree): -421.724567
Enthalpy at 298.15 K (Hartree): -421.723623
Free energy at 298.15 K (Hartree): -421.767113
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -1678.338081436
Atomization energy at 298.15 K (kcal/mol): -1687.9364591
Atomization enthalpy at 298.15 K (kcal/mol): -1697.419375108
Atomization free energy at 298.15 K (kcal/mol): -1563.3847077261