Molecule SMILES: C1CC(=CCC1=O)CO
Rotational constants A, B, C (GHz): 3.90388, 0.96028, 0.80654
Dipole moment mu (Debye): 3.9331
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1398.3341
Zero-point vibrational energy (Hartree): 0.158969
Internal energy at 0 K (Hartree): -423.05793
Internal energy at 298.15 K (Hartree): -423.048941
Enthalpy at 298.15 K (Hartree): -423.047997
Free energy at 298.15 K (Hartree): -423.092212
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1881.6723327421
Atomization energy at 298.15 K (kcal/mol): -1892.91854904
Atomization enthalpy at 298.15 K (kcal/mol): -1903.587457058
Atomization free energy at 298.15 K (kcal/mol): -1753.6736744311