Molecule SMILES: COC1CCCC2OC12
Rotational constants A, B, C (GHz): 3.01688, 1.26733, 0.99037
Dipole moment mu (Debye): 2.6705
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1253.7226
Zero-point vibrational energy (Hartree): 0.183559
Internal energy at 0 K (Hartree): -424.214007
Internal energy at 298.15 K (Hartree): -424.205417
Enthalpy at 298.15 K (Hartree): -424.204473
Free energy at 298.15 K (Hartree): -424.247413
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1979.2694350211
Atomization energy at 298.15 K (kcal/mol): -1992.5431328981
Atomization enthalpy at 298.15 K (kcal/mol): -2004.398032926
Atomization free energy at 298.15 K (kcal/mol): -1837.350117054