Molecule SMILES: OC1CCOC2CCC12
Rotational constants A, B, C (GHz): 2.29758, 1.75455, 1.14744
Dipole moment mu (Debye): 1.6947
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1111.5819
Zero-point vibrational energy (Hartree): 0.184681
Internal energy at 0 K (Hartree): -424.219773
Internal energy at 298.15 K (Hartree): -424.21175
Enthalpy at 298.15 K (Hartree): -424.210806
Free energy at 298.15 K (Hartree): -424.252011
Heat capacity at 298.15 K (cal/mol K): 32.197
Atomization energy at 0 K (kcal/mol): -1982.887651915
Atomization energy at 298.15 K (kcal/mol): -1996.5171473951
Atomization enthalpy at 298.15 K (kcal/mol): -2008.372047423
Atomization free energy at 298.15 K (kcal/mol): -1840.235403436