Molecule SMILES: CCC1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.14604, 1.40094, 1.18988
Dipole moment mu (Debye): 1.6718
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1130.4918
Zero-point vibrational energy (Hartree): 0.184572
Internal energy at 0 K (Hartree): -387.0486
Internal energy at 298.15 K (Hartree): -387.041021
Enthalpy at 298.15 K (Hartree): -387.040076
Free energy at 298.15 K (Hartree): -387.080828
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -2012.1509066211
Atomization energy at 298.15 K (kcal/mol): -2026.0596436061
Atomization enthalpy at 298.15 K (kcal/mol): -2037.913916125
Atomization free energy at 298.15 K (kcal/mol): -1869.7484067241