Molecule SMILES: OC12C3CCC(C13)C2=O
Rotational constants A, B, C (GHz): 2.61344, 1.85549, 1.35758
Dipole moment mu (Debye): 2.7108
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 963.3833
Zero-point vibrational energy (Hartree): 0.137178
Internal energy at 0 K (Hartree): -421.829656
Internal energy at 298.15 K (Hartree): -421.822349
Enthalpy at 298.15 K (Hartree): -421.821405
Free energy at 298.15 K (Hartree): -421.861225
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1738.7709631901
Atomization energy at 298.15 K (kcal/mol): -1749.2955441381
Atomization enthalpy at 298.15 K (kcal/mol): -1758.778460146
Atomization free energy at 298.15 K (kcal/mol): -1622.4408347341