Molecule SMILES: C#CCOC1CCOC1
Rotational constants A, B, C (GHz): 4.12984, 0.80186, 0.77738
Dipole moment mu (Debye): 1.6563
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1517.7654
Zero-point vibrational energy (Hartree): 0.157961
Internal energy at 0 K (Hartree): -422.977198
Internal energy at 298.15 K (Hartree): -422.96798
Enthalpy at 298.15 K (Hartree): -422.967036
Free energy at 298.15 K (Hartree): -423.012703
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1831.0122761541
Atomization energy at 298.15 K (kcal/mol): -1842.114792891
Atomization enthalpy at 298.15 K (kcal/mol): -1852.783700909
Atomization free energy at 298.15 K (kcal/mol): -1703.78106135