Molecule SMILES: OC1CCOC1CC#C
Rotational constants A, B, C (GHz): 3.11861, 1.09511, 0.8778
Dipole moment mu (Debye): 3.2728
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1330.7048
Zero-point vibrational energy (Hartree): 0.158034
Internal energy at 0 K (Hartree): -422.991808
Internal energy at 298.15 K (Hartree): -422.982433
Enthalpy at 298.15 K (Hartree): -422.981489
Free energy at 298.15 K (Hartree): -423.027138
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1840.180182644
Atomization energy at 298.15 K (kcal/mol): -1851.184180468
Atomization enthalpy at 298.15 K (kcal/mol): -1861.853088486
Atomization free energy at 298.15 K (kcal/mol): -1712.839153765