Molecule SMILES: CC1C=C(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.55693, 1.20086, 0.99538
Dipole moment mu (Debye): 1.821
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1201.6124
Zero-point vibrational energy (Hartree): 0.134945
Internal energy at 0 K (Hartree): -384.650874
Internal energy at 298.15 K (Hartree): -384.642717
Enthalpy at 298.15 K (Hartree): -384.641772
Free energy at 298.15 K (Hartree): -384.683421
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1763.2595019151
Atomization energy at 298.15 K (kcal/mol): -1773.2513277221
Atomization enthalpy at 298.15 K (kcal/mol): -1782.733616221
Atomization free energy at 298.15 K (kcal/mol): -1647.7991009331