Molecule SMILES: COC1CCC(C)CC1
Rotational constants A, B, C (GHz): 2.80861, 1.05899, 0.96702
Dipole moment mu (Debye): 1.0106
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1414.0007
Zero-point vibrational energy (Hartree): 0.229935
Internal energy at 0 K (Hartree): -389.51399
Internal energy at 298.15 K (Hartree): -389.504222
Enthalpy at 298.15 K (Hartree): -389.503278
Free energy at 298.15 K (Hartree): -389.548535
Heat capacity at 298.15 K (cal/mol K): 37.452
Atomization energy at 0 K (kcal/mol): -2303.502080303
Atomization energy at 298.15 K (kcal/mol): -2319.5914110631
Atomization enthalpy at 298.15 K (kcal/mol): -2333.818295111
Atomization free energy at 298.15 K (kcal/mol): -2135.8115952151