Molecule SMILES: C#CCOCC1CO1
Rotational constants A, B, C (GHz): 8.53982, 0.77696, 0.74208
Dipole moment mu (Debye): 2.5979
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1476.3076
Zero-point vibrational energy (Hartree): 0.127428
Internal energy at 0 K (Hartree): -383.65853
Internal energy at 298.15 K (Hartree): -383.64986
Enthalpy at 298.15 K (Hartree): -383.648916
Free energy at 298.15 K (Hartree): -383.692811
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1535.235909004
Atomization energy at 298.15 K (kcal/mol): -1544.016014932
Atomization enthalpy at 298.15 K (kcal/mol): -1552.906562444
Atomization free energy at 298.15 K (kcal/mol): -1429.734703361