Molecule SMILES: CC1CC2(C1)COCO2
Rotational constants A, B, C (GHz): 4.35534, 1.0015, 0.96168
Dipole moment mu (Debye): 1.2458
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1323.2603
Zero-point vibrational energy (Hartree): 0.182836
Internal energy at 0 K (Hartree): -424.2224
Internal energy at 298.15 K (Hartree): -424.213775
Enthalpy at 298.15 K (Hartree): -424.212831
Free energy at 298.15 K (Hartree): -424.256131
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1984.5361180581
Atomization energy at 298.15 K (kcal/mol): -1997.7878531201
Atomization enthalpy at 298.15 K (kcal/mol): -2009.642753148
Atomization free energy at 298.15 K (kcal/mol): -1842.8207405161