Molecule SMILES: CC#CC1(OC1C)C=O
Rotational constants A, B, C (GHz): 1.86907, 1.28458, 0.85205
Dipole moment mu (Debye): 2.7526
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1395.5342
Zero-point vibrational energy (Hartree): 0.131369
Internal energy at 0 K (Hartree): -421.794811
Internal energy at 298.15 K (Hartree): -421.784613
Enthalpy at 298.15 K (Hartree): -421.783668
Free energy at 298.15 K (Hartree): -421.831413
Heat capacity at 298.15 K (cal/mol K): 34.751
Atomization energy at 0 K (kcal/mol): -1716.9054120851
Atomization energy at 298.15 K (kcal/mol): -1725.615864514
Atomization enthalpy at 298.15 K (kcal/mol): -1735.098153013
Atomization free energy at 298.15 K (kcal/mol): -1603.733536426