Molecule SMILES: CC#CC1C2OC1C=C2
Rotational constants A, B, C (GHz): 5.55335, 0.87425, 0.87086
Dipole moment mu (Debye): 1.6325
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1393.9893
Zero-point vibrational energy (Hartree): 0.135226
Internal energy at 0 K (Hartree): -384.611918
Internal energy at 298.15 K (Hartree): -384.603684
Enthalpy at 298.15 K (Hartree): -384.60274
Free energy at 298.15 K (Hartree): -384.646523
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1738.8142613111
Atomization energy at 298.15 K (kcal/mol): -1748.7577689251
Atomization enthalpy at 298.15 K (kcal/mol): -1758.240684933
Atomization free energy at 298.15 K (kcal/mol): -1624.6452738511