Molecule SMILES: CCC(=O)C1(CC)CO1
Rotational constants A, B, C (GHz): 2.35229, 1.20471, 0.96653
Dipole moment mu (Debye): 1.5437
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1348.2989
Zero-point vibrational energy (Hartree): 0.179225
Internal energy at 0 K (Hartree): -424.235907
Internal energy at 298.15 K (Hartree): -424.225497
Enthalpy at 298.15 K (Hartree): -424.224553
Free energy at 298.15 K (Hartree): -424.271986
Heat capacity at 298.15 K (cal/mol K): 37.18
Atomization energy at 0 K (kcal/mol): -1993.0118821211
Atomization energy at 298.15 K (kcal/mol): -2005.1435136181
Atomization enthalpy at 298.15 K (kcal/mol): -2016.998413646
Atomization free energy at 298.15 K (kcal/mol): -1852.7698957111