Molecule SMILES: COC1CC(C)C1(C)C
Rotational constants A, B, C (GHz): 2.34196, 1.18604, 1.00166
Dipole moment mu (Debye): 0.9595
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1384.6989
Zero-point vibrational energy (Hartree): 0.226439
Internal energy at 0 K (Hartree): -389.485536
Internal energy at 298.15 K (Hartree): -389.474675
Enthalpy at 298.15 K (Hartree): -389.473731
Free energy at 298.15 K (Hartree): -389.520774
Heat capacity at 298.15 K (cal/mol K): 40.748
Atomization energy at 0 K (kcal/mol): -2285.6469392171
Atomization energy at 298.15 K (kcal/mol): -2301.05040264
Atomization enthalpy at 298.15 K (kcal/mol): -2315.277286688
Atomization free energy at 298.15 K (kcal/mol): -2118.391317866