Molecule SMILES: C#CC1COCCOC1
Rotational constants A, B, C (GHz): 2.17069, 1.56691, 1.30814
Dipole moment mu (Debye): 1.2721
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1081.2159
Zero-point vibrational energy (Hartree): 0.159338
Internal energy at 0 K (Hartree): -422.974727
Internal energy at 298.15 K (Hartree): -422.966078
Enthalpy at 298.15 K (Hartree): -422.965133
Free energy at 298.15 K (Hartree): -423.008296
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1829.461701415
Atomization energy at 298.15 K (kcal/mol): -1840.921270773
Atomization enthalpy at 298.15 K (kcal/mol): -1851.589551282
Atomization free energy at 298.15 K (kcal/mol): -1701.015629187