Molecule SMILES: C#CC1OC2CCC1O2
Rotational constants A, B, C (GHz): 3.20121, 1.48429, 1.37975
Dipole moment mu (Debye): 1.6706
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 986.1777
Zero-point vibrational energy (Hartree): 0.137414
Internal energy at 0 K (Hartree): -421.798186
Internal energy at 298.15 K (Hartree): -421.790991
Enthalpy at 298.15 K (Hartree): -421.790047
Free energy at 298.15 K (Hartree): -421.829822
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1719.0232549601
Atomization energy at 298.15 K (kcal/mol): -1729.6181169161
Atomization enthalpy at 298.15 K (kcal/mol): -1739.101032924
Atomization free energy at 298.15 K (kcal/mol): -1602.735169607