Molecule SMILES: O=CCC1CCCOC1
Rotational constants A, B, C (GHz): 3.70231, 0.88604, 0.75855
Dipole moment mu (Debye): 3.2572
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1501.4882
Zero-point vibrational energy (Hartree): 0.182991
Internal energy at 0 K (Hartree): -424.247492
Internal energy at 298.15 K (Hartree): -424.238585
Enthalpy at 298.15 K (Hartree): -424.237641
Free energy at 298.15 K (Hartree): -424.282015
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -2000.2815738861
Atomization energy at 298.15 K (kcal/mol): -2013.3563514101
Atomization enthalpy at 298.15 K (kcal/mol): -2025.211251438
Atomization free energy at 298.15 K (kcal/mol): -1859.0631834721