Molecule SMILES: OC(C#CC=O)C1CC1
Rotational constants A, B, C (GHz): 3.88124, 0.69304, 0.63465
Dipole moment mu (Debye): 2.7142
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1733.1955
Zero-point vibrational energy (Hartree): 0.133404
Internal energy at 0 K (Hartree): -421.779368
Internal energy at 298.15 K (Hartree): -421.76964
Enthalpy at 298.15 K (Hartree): -421.768696
Free energy at 298.15 K (Hartree): -421.815569
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -1707.214790598
Atomization energy at 298.15 K (kcal/mol): -1716.220172257
Atomization enthalpy at 298.15 K (kcal/mol): -1725.703088265
Atomization free energy at 298.15 K (kcal/mol): -1593.7912838301