Molecule SMILES: CC1OCCC11CC1O
Rotational constants A, B, C (GHz): 2.52233, 1.45004, 1.12716
Dipole moment mu (Debye): 2.703
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1160.163
Zero-point vibrational energy (Hartree): 0.182405
Internal energy at 0 K (Hartree): -424.214171
Internal energy at 298.15 K (Hartree): -424.20518
Enthalpy at 298.15 K (Hartree): -424.204236
Free energy at 298.15 K (Hartree): -424.248088
Heat capacity at 298.15 K (cal/mol K): 34.593
Atomization energy at 0 K (kcal/mol): -1979.3723464971
Atomization energy at 298.15 K (kcal/mol): -1992.3944132651
Atomization enthalpy at 298.15 K (kcal/mol): -2004.249313293
Atomization free energy at 298.15 K (kcal/mol): -1837.773685629