Molecule SMILES: C1CC12CCOCOC2
Rotational constants A, B, C (GHz): 2.611, 1.5198, 1.17149
Dipole moment mu (Debye): 2.1509
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1124.2849
Zero-point vibrational energy (Hartree): 0.184478
Internal energy at 0 K (Hartree): -424.208554
Internal energy at 298.15 K (Hartree): -424.200303
Enthalpy at 298.15 K (Hartree): -424.199359
Free energy at 298.15 K (Hartree): -424.241613
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1975.8476284441
Atomization energy at 298.15 K (kcal/mol): -1989.3340518721
Atomization enthalpy at 298.15 K (kcal/mol): -2001.1889519001
Atomization free energy at 298.15 K (kcal/mol): -1833.710564854