Molecule SMILES: COC1CCCC(C)C1
Rotational constants A, B, C (GHz): 2.8205, 1.02541, 0.80121
Dipole moment mu (Debye): 1.1232
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1536.2834
Zero-point vibrational energy (Hartree): 0.229837
Internal energy at 0 K (Hartree): -389.514143
Internal energy at 298.15 K (Hartree): -389.504307
Enthalpy at 298.15 K (Hartree): -389.503363
Free energy at 298.15 K (Hartree): -389.548733
Heat capacity at 298.15 K (cal/mol K): 37.584
Atomization energy at 0 K (kcal/mol): -2303.59808918
Atomization energy at 298.15 K (kcal/mol): -2319.644749328
Atomization enthalpy at 298.15 K (kcal/mol): -2333.871633376
Atomization free energy at 298.15 K (kcal/mol): -2135.935841997