Molecule SMILES: CC1COCCC1=O
Rotational constants A, B, C (GHz): 2.96492, 2.05402, 1.32153
Dipole moment mu (Debye): 1.5274
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 939.2642
Zero-point vibrational energy (Hartree): 0.154568
Internal energy at 0 K (Hartree): -384.971617
Internal energy at 298.15 K (Hartree): -384.963886
Enthalpy at 298.15 K (Hartree): -384.962942
Free energy at 298.15 K (Hartree): -385.003657
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1731.358199373
Atomization energy at 298.15 K (kcal/mol): -1742.50464174
Atomization enthalpy at 298.15 K (kcal/mol): -1752.581181262
Atomization free energy at 298.15 K (kcal/mol): -1611.079784289