Molecule SMILES: CC1(O)CC1(C)C#C
Rotational constants A, B, C (GHz): 2.94782, 1.80646, 1.3912
Dipole moment mu (Debye): 2.0565
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 964.4054
Zero-point vibrational energy (Hartree): 0.149827
Internal energy at 0 K (Hartree): -347.759346
Internal energy at 298.15 K (Hartree): -347.750038
Enthalpy at 298.15 K (Hartree): -347.749094
Free energy at 298.15 K (Hartree): -347.792267
Heat capacity at 298.15 K (cal/mol K): 35.107
Atomization energy at 0 K (kcal/mol): -1734.832089197
Atomization energy at 298.15 K (kcal/mol): -1744.98957738
Atomization enthalpy at 298.15 K (kcal/mol): -1755.066116902
Atomization free energy at 298.15 K (kcal/mol): -1615.362533214