Molecule SMILES: OC1CC2OC2(C1)C#C
Rotational constants A, B, C (GHz): 3.71391, 1.19192, 1.08957
Dipole moment mu (Debye): 2.9083
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1138.4083
Zero-point vibrational energy (Hartree): 0.134616
Internal energy at 0 K (Hartree): -421.780733
Internal energy at 298.15 K (Hartree): -421.772434
Enthalpy at 298.15 K (Hartree): -421.77149
Free energy at 298.15 K (Hartree): -421.813376
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -1708.0713403831
Atomization energy at 298.15 K (kcal/mol): -1717.973432403
Atomization enthalpy at 298.15 K (kcal/mol): -1727.456348411
Atomization free energy at 298.15 K (kcal/mol): -1592.415156593