Molecule SMILES: OCC12CC1(CC2)C=O
Rotational constants A, B, C (GHz): 2.19241, 1.46287, 1.04407
Dipole moment mu (Debye): 2.5931
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1187.2879
Zero-point vibrational energy (Hartree): 0.158304
Internal energy at 0 K (Hartree): -423.007775
Internal energy at 298.15 K (Hartree): -422.998778
Enthalpy at 298.15 K (Hartree): -422.997834
Free energy at 298.15 K (Hartree): -423.041717
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1850.1996188471
Atomization energy at 298.15 K (kcal/mol): -1861.4408150731
Atomization enthalpy at 298.15 K (kcal/mol): -1872.109723091
Atomization free energy at 298.15 K (kcal/mol): -1721.987607476