Molecule SMILES: OC12CCC1COCC2
Rotational constants A, B, C (GHz): 2.35077, 1.66622, 1.3432
Dipole moment mu (Debye): 1.5309
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1059.1361
Zero-point vibrational energy (Hartree): 0.184376
Internal energy at 0 K (Hartree): -424.223485
Internal energy at 298.15 K (Hartree): -424.215475
Enthalpy at 298.15 K (Hartree): -424.21453
Free energy at 298.15 K (Hartree): -424.255507
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1985.2169653231
Atomization energy at 298.15 K (kcal/mol): -1998.8546184201
Atomization enthalpy at 298.15 K (kcal/mol): -2010.7088909391
Atomization free energy at 298.15 K (kcal/mol): -1842.4291749001