Molecule SMILES: C#CC1=CCC2OC2C1
Rotational constants A, B, C (GHz): 3.82249, 1.1809, 0.9819
Dipole moment mu (Debye): 1.8091
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1191.3804
Zero-point vibrational energy (Hartree): 0.136125
Internal energy at 0 K (Hartree): -384.660178
Internal energy at 298.15 K (Hartree): -384.652357
Enthalpy at 298.15 K (Hartree): -384.651413
Free energy at 298.15 K (Hartree): -384.692512
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1769.097845651
Atomization energy at 298.15 K (kcal/mol): -1779.3005144821
Atomization enthalpy at 298.15 K (kcal/mol): -1788.78343049
Atomization free energy at 298.15 K (kcal/mol): -1653.5037852521