Molecule SMILES: CCC12CC(C1)OCO2
Rotational constants A, B, C (GHz): 3.10962, 1.39555, 1.21419
Dipole moment mu (Debye): 1.5552
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1119.7257
Zero-point vibrational energy (Hartree): 0.183565
Internal energy at 0 K (Hartree): -424.212425
Internal energy at 298.15 K (Hartree): -424.204278
Enthalpy at 298.15 K (Hartree): -424.203334
Free energy at 298.15 K (Hartree): -424.244842
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1978.2767157831
Atomization energy at 298.15 K (kcal/mol): -1991.8284001471
Atomization enthalpy at 298.15 K (kcal/mol): -2003.683300175
Atomization free energy at 298.15 K (kcal/mol): -1835.7367914151