Molecule SMILES: OC1CC2OC1C2C#C
Rotational constants A, B, C (GHz): 3.36102, 1.27716, 1.12604
Dipole moment mu (Debye): 2.3642
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1108.1309
Zero-point vibrational energy (Hartree): 0.135579
Internal energy at 0 K (Hartree): -421.760332
Internal energy at 298.15 K (Hartree): -421.752435
Enthalpy at 298.15 K (Hartree): -421.751491
Free energy at 298.15 K (Hartree): -421.792537
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -1695.2695292741
Atomization energy at 298.15 K (kcal/mol): -1705.423879912
Atomization enthalpy at 298.15 K (kcal/mol): -1714.90679592
Atomization free energy at 298.15 K (kcal/mol): -1579.338496542