Molecule SMILES: CC1OC2C(C#C)C12O
Rotational constants A, B, C (GHz): 2.17842, 1.53961, 1.28616
Dipole moment mu (Debye): 1.9707
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1073.37
Zero-point vibrational energy (Hartree): 0.132832
Internal energy at 0 K (Hartree): -421.741748
Internal energy at 298.15 K (Hartree): -421.732839
Enthalpy at 298.15 K (Hartree): -421.731895
Free energy at 298.15 K (Hartree): -421.774829
Heat capacity at 298.15 K (cal/mol K): 33.894
Atomization energy at 0 K (kcal/mol): -1683.607902018
Atomization energy at 298.15 K (kcal/mol): -1693.127213548
Atomization enthalpy at 298.15 K (kcal/mol): -1702.610129556
Atomization free energy at 298.15 K (kcal/mol): -1568.22656717