Molecule SMILES: CC1CC2OC2C11CO1
Rotational constants A, B, C (GHz): 2.38101, 1.73341, 1.3698
Dipole moment mu (Debye): 0.6322
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1021.6335
Zero-point vibrational energy (Hartree): 0.15939
Internal energy at 0 K (Hartree): -423.00058
Internal energy at 298.15 K (Hartree): -422.9927
Enthalpy at 298.15 K (Hartree): -422.991756
Free energy at 298.15 K (Hartree): -423.032703
Heat capacity at 298.15 K (cal/mol K): 31.058
Atomization energy at 0 K (kcal/mol): -1845.6846915921
Atomization energy at 298.15 K (kcal/mol): -1857.626815371
Atomization enthalpy at 298.15 K (kcal/mol): -1868.2957233891
Atomization free energy at 298.15 K (kcal/mol): -1716.3312413501