Molecule SMILES: COC1CC(C)C1C
Rotational constants A, B, C (GHz): 3.7042, 1.34933, 1.12875
Dipole moment mu (Debye): 1.0006
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1161.7528
Zero-point vibrational energy (Hartree): 0.198923
Internal energy at 0 K (Hartree): -350.193001
Internal energy at 298.15 K (Hartree): -350.183566
Enthalpy at 298.15 K (Hartree): -350.182622
Free energy at 298.15 K (Hartree): -350.226862
Heat capacity at 298.15 K (cal/mol K): 34.717
Atomization energy at 0 K (kcal/mol): -2006.269264764
Atomization energy at 298.15 K (kcal/mol): -2019.90127028
Atomization enthalpy at 298.15 K (kcal/mol): -2032.349793822
Atomization free energy at 298.15 K (kcal/mol): -1860.647643697