Molecule SMILES: CC#CC1OCC1O
Rotational constants A, B, C (GHz): 3.78901, 1.2384, 1.0371
Dipole moment mu (Debye): 2.1914
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1161.3163
Zero-point vibrational energy (Hartree): 0.128189
Internal energy at 0 K (Hartree): -383.683571
Internal energy at 298.15 K (Hartree): -383.67451
Enthalpy at 298.15 K (Hartree): -383.673566
Free energy at 298.15 K (Hartree): -383.719233
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1550.949361873
Atomization energy at 298.15 K (kcal/mol): -1559.484111782
Atomization enthalpy at 298.15 K (kcal/mol): -1568.374659294
Atomization free energy at 298.15 K (kcal/mol): -1446.314746159