Molecule SMILES: OC1COCC2CCC12
Rotational constants A, B, C (GHz): 2.22362, 1.7761, 1.13692
Dipole moment mu (Debye): 0.2328
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1115.6036
Zero-point vibrational energy (Hartree): 0.185252
Internal energy at 0 K (Hartree): -424.213672
Internal energy at 298.15 K (Hartree): -424.205703
Enthalpy at 298.15 K (Hartree): -424.204759
Free energy at 298.15 K (Hartree): -424.245863
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1979.059219506
Atomization energy at 298.15 K (kcal/mol): -1992.7226004721
Atomization enthalpy at 298.15 K (kcal/mol): -2004.5775005001
Atomization free energy at 298.15 K (kcal/mol): -1836.377478104