Molecule SMILES: OCC#CC1CCOC1
Rotational constants A, B, C (GHz): 4.64397, 0.63309, 0.60672
Dipole moment mu (Debye): 2.022
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1852.6049
Zero-point vibrational energy (Hartree): 0.159239
Internal energy at 0 K (Hartree): -422.989398
Internal energy at 298.15 K (Hartree): -422.979713
Enthalpy at 298.15 K (Hartree): -422.978769
Free energy at 298.15 K (Hartree): -423.026892
Heat capacity at 298.15 K (cal/mol K): 33.301
Atomization energy at 0 K (kcal/mol): -1838.6678859541
Atomization energy at 298.15 K (kcal/mol): -1849.4773559881
Atomization enthalpy at 298.15 K (kcal/mol): -1860.146264006
Atomization free energy at 298.15 K (kcal/mol): -1712.6847865511