Molecule SMILES: OC(CC1COC1)C#C
Rotational constants A, B, C (GHz): 4.35333, 0.79451, 0.71283
Dipole moment mu (Debye): 2.3299
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1557.6861
Zero-point vibrational energy (Hartree): 0.157241
Internal energy at 0 K (Hartree): -422.959255
Internal energy at 298.15 K (Hartree): -422.949633
Enthalpy at 298.15 K (Hartree): -422.948689
Free energy at 298.15 K (Hartree): -422.994485
Heat capacity at 298.15 K (cal/mol K): 34.677
Atomization energy at 0 K (kcal/mol): -1819.752882167
Atomization energy at 298.15 K (kcal/mol): -1830.6018852681
Atomization enthalpy at 298.15 K (kcal/mol): -1841.270793286
Atomization free energy at 298.15 K (kcal/mol): -1692.349102388