Molecule SMILES: C#CCOCC1COC1
Rotational constants A, B, C (GHz): 5.65092, 0.62845, 0.59374
Dipole moment mu (Debye): 1.9138
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1837.1003
Zero-point vibrational energy (Hartree): 0.156873
Internal energy at 0 K (Hartree): -422.947531
Internal energy at 298.15 K (Hartree): -422.937804
Enthalpy at 298.15 K (Hartree): -422.93686
Free energy at 298.15 K (Hartree): -422.984017
Heat capacity at 298.15 K (cal/mol K): 33.63
Atomization energy at 0 K (kcal/mol): -1812.3959666511
Atomization energy at 298.15 K (kcal/mol): -1823.1790813071
Atomization enthalpy at 298.15 K (kcal/mol): -1833.847989325
Atomization free energy at 298.15 K (kcal/mol): -1685.780338176