Molecule SMILES: CCCC12C3CC1OC23
Rotational constants A, B, C (GHz): 3.89338, 0.95913, 0.91599
Dipole moment mu (Debye): 1.8936
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1399.993
Zero-point vibrational energy (Hartree): 0.182547
Internal energy at 0 K (Hartree): -387.028257
Internal energy at 298.15 K (Hartree): -387.019753
Enthalpy at 298.15 K (Hartree): -387.018809
Free energy at 298.15 K (Hartree): -387.061983
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1999.3854910341
Atomization energy at 298.15 K (kcal/mol): -2012.7137821941
Atomization enthalpy at 298.15 K (kcal/mol): -2024.568682222
Atomization free energy at 298.15 K (kcal/mol): -1857.9229996191