Molecule SMILES: CC1C(OC11CC1)C#C
Rotational constants A, B, C (GHz): 2.8905, 1.20709, 0.98151
Dipole moment mu (Debye): 1.8445
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1260.1485
Zero-point vibrational energy (Hartree): 0.156691
Internal energy at 0 K (Hartree): -385.822876
Internal energy at 298.15 K (Hartree): -385.813773
Enthalpy at 298.15 K (Hartree): -385.812829
Free energy at 298.15 K (Hartree): -385.856922
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1870.8496850191
Atomization energy at 298.15 K (kcal/mol): -1882.0249928001
Atomization enthalpy at 298.15 K (kcal/mol): -1892.693900818
Atomization free energy at 298.15 K (kcal/mol): -1742.958958256