Molecule SMILES: OC1(C#C)C2COC12
Rotational constants A, B, C (GHz): 4.93456, 1.6084, 1.46477
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 856.2965
Zero-point vibrational energy (Hartree): 0.105354
Internal energy at 0 K (Hartree): -382.445497
Internal energy at 298.15 K (Hartree): -382.438328
Enthalpy at 298.15 K (Hartree): -382.437384
Free energy at 298.15 K (Hartree): -382.476526
Heat capacity at 298.15 K (cal/mol K): 27.628
Atomization energy at 0 K (kcal/mol): -1401.898404121
Atomization energy at 298.15 K (kcal/mol): -1409.8432955701
Atomization enthalpy at 298.15 K (kcal/mol): -1417.547851072
Atomization free energy at 298.15 K (kcal/mol): -1307.727500982