Molecule SMILES: COC12CC(C1)CCC2
Rotational constants A, B, C (GHz): 3.00567, 1.3577, 1.17722
Dipole moment mu (Debye): 1.174
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1172.5619
Zero-point vibrational energy (Hartree): 0.207963
Internal energy at 0 K (Hartree): -388.287227
Internal energy at 298.15 K (Hartree): -388.278802
Enthalpy at 298.15 K (Hartree): -388.277858
Free energy at 298.15 K (Hartree): -388.319908
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -2161.54887685
Atomization energy at 298.15 K (kcal/mol): -2176.703846709
Atomization enthalpy at 298.15 K (kcal/mol): -2189.744738747
Atomization free energy at 298.15 K (kcal/mol): -2006.059676758