Molecule SMILES: COC1CC(C)C(C)C1
Rotational constants A, B, C (GHz): 2.76546, 1.09675, 0.98105
Dipole moment mu (Debye): 1.0606
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1392.802
Zero-point vibrational energy (Hartree): 0.229038
Internal energy at 0 K (Hartree): -389.505462
Internal energy at 298.15 K (Hartree): -389.495366
Enthalpy at 298.15 K (Hartree): -389.494422
Free energy at 298.15 K (Hartree): -389.540282
Heat capacity at 298.15 K (cal/mol K): 38.444
Atomization energy at 0 K (kcal/mol): -2298.1506835511
Atomization energy at 298.15 K (kcal/mol): -2314.0341913591
Atomization enthalpy at 298.15 K (kcal/mol): -2328.261075407
Atomization free energy at 298.15 K (kcal/mol): -2130.632763438