Molecule SMILES: CC1C(CO)C1C#C
Rotational constants A, B, C (GHz): 2.28114, 1.94228, 1.33894
Dipole moment mu (Debye): 1.7529
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 993.9873
Zero-point vibrational energy (Hartree): 0.152035
Internal energy at 0 K (Hartree): -347.755797
Internal energy at 298.15 K (Hartree): -347.746815
Enthalpy at 298.15 K (Hartree): -347.745871
Free energy at 298.15 K (Hartree): -347.78925
Heat capacity at 298.15 K (cal/mol K): 33.062
Atomization energy at 0 K (kcal/mol): -1732.605059756
Atomization energy at 298.15 K (kcal/mol): -1742.9671158731
Atomization enthalpy at 298.15 K (kcal/mol): -1753.043655395
Atomization free energy at 298.15 K (kcal/mol): -1613.469338561