Molecule SMILES: OCC1C2OC(C#C)C12
Rotational constants A, B, C (GHz): 2.41039, 1.37244, 1.05617
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1160.6853
Zero-point vibrational energy (Hartree): 0.134254
Internal energy at 0 K (Hartree): -421.72944
Internal energy at 298.15 K (Hartree): -421.720805
Enthalpy at 298.15 K (Hartree): -421.719861
Free energy at 298.15 K (Hartree): -421.763069
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1675.8845212461
Atomization energy at 298.15 K (kcal/mol): -1685.575770242
Atomization enthalpy at 298.15 K (kcal/mol): -1695.05868625
Atomization free energy at 298.15 K (kcal/mol): -1560.84706133