Molecule SMILES: CCC12COC1CC2=O
Rotational constants A, B, C (GHz): 2.27372, 1.62768, 1.18203
Dipole moment mu (Debye): 1.9279
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1111.0577
Zero-point vibrational energy (Hartree): 0.157982
Internal energy at 0 K (Hartree): -423.014332
Internal energy at 298.15 K (Hartree): -423.005624
Enthalpy at 298.15 K (Hartree): -423.00468
Free energy at 298.15 K (Hartree): -423.047955
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -1854.3141953601
Atomization energy at 298.15 K (kcal/mol): -1865.736741687
Atomization enthalpy at 298.15 K (kcal/mol): -1876.405649705
Atomization free energy at 298.15 K (kcal/mol): -1725.902008618