Molecule SMILES: OC1C(CC1=O)C1CC1
Rotational constants A, B, C (GHz): 3.36975, 1.02505, 0.83411
Dipole moment mu (Debye): 2.374
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1372.1037
Zero-point vibrational energy (Hartree): 0.157705
Internal energy at 0 K (Hartree): -423.013618
Internal energy at 298.15 K (Hartree): -423.004541
Enthalpy at 298.15 K (Hartree): -423.003597
Free energy at 298.15 K (Hartree): -423.047978
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1853.8661539341
Atomization energy at 298.15 K (kcal/mol): -1865.05714944
Atomization enthalpy at 298.15 K (kcal/mol): -1875.726057458
Atomization free energy at 298.15 K (kcal/mol): -1725.916441325