Molecule SMILES: CC#CC1(CC1O)C=O
Rotational constants A, B, C (GHz): 1.86109, 1.30925, 0.87547
Dipole moment mu (Debye): 2.3153
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1359.2148
Zero-point vibrational energy (Hartree): 0.132095
Internal energy at 0 K (Hartree): -421.795125
Internal energy at 298.15 K (Hartree): -421.785057
Enthalpy at 298.15 K (Hartree): -421.784113
Free energy at 298.15 K (Hartree): -421.831272
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -1717.1024499111
Atomization energy at 298.15 K (kcal/mol): -1725.8944785101
Atomization enthalpy at 298.15 K (kcal/mol): -1735.377394518
Atomization free energy at 298.15 K (kcal/mol): -1603.6450576571