Molecule SMILES: OC1C2OC2CC1C#C
Rotational constants A, B, C (GHz): 2.34336, 1.72243, 1.372
Dipole moment mu (Debye): 2.1176
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 995.8714
Zero-point vibrational energy (Hartree): 0.135511
Internal energy at 0 K (Hartree): -421.779096
Internal energy at 298.15 K (Hartree): -421.771037
Enthalpy at 298.15 K (Hartree): -421.770093
Free energy at 298.15 K (Hartree): -421.811515
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1707.04410815
Atomization energy at 298.15 K (kcal/mol): -1717.09680233
Atomization enthalpy at 298.15 K (kcal/mol): -1726.579718338
Atomization free energy at 298.15 K (kcal/mol): -1591.247362344