Molecule SMILES: CC1(CC1)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.0048, 1.40351, 1.2485
Dipole moment mu (Debye): 1.7337
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1114.6284
Zero-point vibrational energy (Hartree): 0.181831
Internal energy at 0 K (Hartree): -387.0162
Internal energy at 298.15 K (Hartree): -387.007795
Enthalpy at 298.15 K (Hartree): -387.006851
Free energy at 298.15 K (Hartree): -387.049108
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1991.8196150211
Atomization energy at 298.15 K (kcal/mol): -2005.2100295721
Atomization enthalpy at 298.15 K (kcal/mol): -2017.0649296
Atomization free energy at 298.15 K (kcal/mol): -1849.8438212441