Molecule SMILES: CC#CC1(CO1)C=O
Rotational constants A, B, C (GHz): 3.07387, 1.38737, 1.02707
Dipole moment mu (Debye): 2.429
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1129.5622
Zero-point vibrational energy (Hartree): 0.103589
Internal energy at 0 K (Hartree): -382.497115
Internal energy at 298.15 K (Hartree): -382.488459
Enthalpy at 298.15 K (Hartree): -382.487515
Free energy at 298.15 K (Hartree): -382.531873
Heat capacity at 298.15 K (cal/mol K): 29.037
Atomization energy at 0 K (kcal/mol): -1434.2891636831
Atomization energy at 298.15 K (kcal/mol): -1441.300949249
Atomization enthalpy at 298.15 K (kcal/mol): -1449.005504751
Atomization free energy at 298.15 K (kcal/mol): -1342.4582416051