Molecule SMILES: COC1CCCC1(C)C
Rotational constants A, B, C (GHz): 2.10028, 1.42492, 1.08139
Dipole moment mu (Debye): 1.0279
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1294.9668
Zero-point vibrational energy (Hartree): 0.228353
Internal energy at 0 K (Hartree): -389.506438
Internal energy at 298.15 K (Hartree): -389.496058
Enthalpy at 298.15 K (Hartree): -389.495114
Free energy at 298.15 K (Hartree): -389.541365
Heat capacity at 298.15 K (cal/mol K): 39.15
Atomization energy at 0 K (kcal/mol): -2298.7631323351
Atomization energy at 298.15 K (kcal/mol): -2314.468427587
Atomization enthalpy at 298.15 K (kcal/mol): -2328.695311635
Atomization free energy at 298.15 K (kcal/mol): -2131.312355685