Molecule SMILES: C1OC1C1CCCC1
Rotational constants A, B, C (GHz): 4.96228, 1.24001, 1.06576
Dipole moment mu (Debye): 1.8075
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1141.3896
Zero-point vibrational energy (Hartree): 0.178706
Internal energy at 0 K (Hartree): -348.999669
Internal energy at 298.15 K (Hartree): -348.991782
Enthalpy at 298.15 K (Hartree): -348.990838
Free energy at 298.15 K (Hartree): -349.033102
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1885.29431469
Atomization energy at 298.15 K (kcal/mol): -1898.12059865
Atomization enthalpy at 298.15 K (kcal/mol): -1909.383130182
Atomization free energy at 298.15 K (kcal/mol): -1752.775081543