Molecule SMILES: CC1C(O)CC1C#C
Rotational constants A, B, C (GHz): 4.01369, 1.42073, 1.2103
Dipole moment mu (Debye): 1.5945
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1025.883
Zero-point vibrational energy (Hartree): 0.152005
Internal energy at 0 K (Hartree): -347.759738
Internal energy at 298.15 K (Hartree): -347.751042
Enthalpy at 298.15 K (Hartree): -347.750098
Free energy at 298.15 K (Hartree): -347.792584
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1735.0780727251
Atomization energy at 298.15 K (kcal/mol): -1745.619596416
Atomization enthalpy at 298.15 K (kcal/mol): -1755.696135938
Atomization free energy at 298.15 K (kcal/mol): -1615.561453567