Molecule SMILES: CC1CC2(C1)CC(C)O2
Rotational constants A, B, C (GHz): 4.78981, 0.86744, 0.85569
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1504.8305
Zero-point vibrational energy (Hartree): 0.204831
Internal energy at 0 K (Hartree): -388.282126
Internal energy at 298.15 K (Hartree): -388.272757
Enthalpy at 298.15 K (Hartree): -388.271812
Free energy at 298.15 K (Hartree): -388.316533
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -2158.3479534411
Atomization energy at 298.15 K (kcal/mol): -2172.9105548041
Atomization enthalpy at 298.15 K (kcal/mol): -2185.950819333
Atomization free energy at 298.15 K (kcal/mol): -2003.9418338831