Molecule SMILES: OC12C3C4CC1C4C23O
Rotational constants A, B, C (GHz): 2.7202, 1.91682, 1.45892
Dipole moment mu (Debye): 2.3234
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 922.4223
Zero-point vibrational energy (Hartree): 0.135937
Internal energy at 0 K (Hartree): -421.736813
Internal energy at 298.15 K (Hartree): -421.729672
Enthalpy at 298.15 K (Hartree): -421.728728
Free energy at 298.15 K (Hartree): -421.767772
Heat capacity at 298.15 K (cal/mol K): 29.657
Atomization energy at 0 K (kcal/mol): -1680.5111451031
Atomization energy at 298.15 K (kcal/mol): -1691.1398925451
Atomization enthalpy at 298.15 K (kcal/mol): -1700.622808553
Atomization free energy at 298.15 K (kcal/mol): -1563.798236157