Molecule SMILES: CC12CC1C1CC(C1)O2
Rotational constants A, B, C (GHz): 2.93554, 1.67391, 1.48394
Dipole moment mu (Debye): 1.2558
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1001.8405
Zero-point vibrational energy (Hartree): 0.184418
Internal energy at 0 K (Hartree): -387.066235
Internal energy at 298.15 K (Hartree): -387.058824
Enthalpy at 298.15 K (Hartree): -387.05788
Free energy at 298.15 K (Hartree): -387.097415
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -2023.2170278361
Atomization energy at 298.15 K (kcal/mol): -2037.2311863331
Atomization enthalpy at 298.15 K (kcal/mol): -2049.086086361
Atomization free energy at 298.15 K (kcal/mol): -1880.1568985071