Molecule SMILES: CC1OC11CCC1CO
Rotational constants A, B, C (GHz): 2.80647, 1.05551, 0.9098
Dipole moment mu (Debye): 2.363
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1376.177
Zero-point vibrational energy (Hartree): 0.180678
Internal energy at 0 K (Hartree): -424.196313
Internal energy at 298.15 K (Hartree): -424.18662
Enthalpy at 298.15 K (Hartree): -424.185675
Free energy at 298.15 K (Hartree): -424.231073
Heat capacity at 298.15 K (cal/mol K): 35.753
Atomization energy at 0 K (kcal/mol): -1968.166290775
Atomization energy at 298.15 K (kcal/mol): -1980.7478462251
Atomization enthalpy at 298.15 K (kcal/mol): -1992.602118744
Atomization free energy at 298.15 K (kcal/mol): -1827.096619994