Molecule SMILES: CC1(COCC1=O)C#C
Rotational constants A, B, C (GHz): 2.01676, 1.62798, 1.40866
Dipole moment mu (Debye): 1.5724
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1044.2611
Zero-point vibrational energy (Hartree): 0.133746
Internal energy at 0 K (Hartree): -421.810014
Internal energy at 298.15 K (Hartree): -421.801119
Enthalpy at 298.15 K (Hartree): -421.800175
Free energy at 298.15 K (Hartree): -421.843482
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1726.4454314121
Atomization energy at 298.15 K (kcal/mol): -1735.9735280681
Atomization enthalpy at 298.15 K (kcal/mol): -1745.4564440761
Atomization free energy at 298.15 K (kcal/mol): -1611.306942547