Molecule SMILES: CC1C2CC3OCC13O2
Rotational constants A, B, C (GHz): 2.36667, 1.9439, 1.66426
Dipole moment mu (Debye): 1.1444
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 930.4102
Zero-point vibrational energy (Hartree): 0.159966
Internal energy at 0 K (Hartree): -422.9364
Internal energy at 298.15 K (Hartree): -422.929032
Enthalpy at 298.15 K (Hartree): -422.928088
Free energy at 298.15 K (Hartree): -422.967825
Heat capacity at 298.15 K (cal/mol K): 29.97
Atomization energy at 0 K (kcal/mol): -1805.4111639721
Atomization energy at 298.15 K (kcal/mol): -1817.6745723591
Atomization enthalpy at 298.15 K (kcal/mol): -1828.343480377
Atomization free energy at 298.15 K (kcal/mol): -1675.6197124481