Molecule SMILES: CCC1=CCC(=O)C1O
Rotational constants A, B, C (GHz): 2.84708, 1.25038, 0.94594
Dipole moment mu (Debye): 2.3659
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1265.8623
Zero-point vibrational energy (Hartree): 0.158033
Internal energy at 0 K (Hartree): -423.060651
Internal energy at 298.15 K (Hartree): -423.051451
Enthalpy at 298.15 K (Hartree): -423.050506
Free energy at 298.15 K (Hartree): -423.095073
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1883.3797847311
Atomization energy at 298.15 K (kcal/mol): -1894.4935966301
Atomization enthalpy at 298.15 K (kcal/mol): -1905.161877139
Atomization free energy at 298.15 K (kcal/mol): -1755.4689776801