Molecule SMILES: COC1CCC1(C)C
Rotational constants A, B, C (GHz): 2.98514, 1.53181, 1.34166
Dipole moment mu (Debye): 0.9447
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1078.8931
Zero-point vibrational energy (Hartree): 0.19844
Internal energy at 0 K (Hartree): -350.195464
Internal energy at 298.15 K (Hartree): -350.186016
Enthalpy at 298.15 K (Hartree): -350.185072
Free energy at 298.15 K (Hartree): -350.229117
Heat capacity at 298.15 K (cal/mol K): 35.132
Atomization energy at 0 K (kcal/mol): -2007.8148194311
Atomization energy at 298.15 K (kcal/mol): -2021.43866733
Atomization enthalpy at 298.15 K (kcal/mol): -2033.887190872
Atomization free energy at 298.15 K (kcal/mol): -1862.062676492