Molecule SMILES: CCOCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.15682, 1.30681, 1.03476
Dipole moment mu (Debye): 1.5257
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1264.4208
Zero-point vibrational energy (Hartree): 0.168657
Internal energy at 0 K (Hartree): -403.071208
Internal energy at 298.15 K (Hartree): -403.061199
Enthalpy at 298.15 K (Hartree): -403.060255
Free energy at 298.15 K (Hartree): -403.107482
Heat capacity at 298.15 K (cal/mol K): 36.411
Atomization energy at 0 K (kcal/mol): -1877.7334587491
Atomization energy at 298.15 K (kcal/mol): -1889.228168611
Atomization enthalpy at 298.15 K (kcal/mol): -1900.490072634
Atomization free energy at 298.15 K (kcal/mol): -1744.247234233