Molecule SMILES: OC1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.55232, 2.36065, 2.18676
Dipole moment mu (Debye): 2.4962
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 707.6484
Zero-point vibrational energy (Hartree): 0.132807
Internal energy at 0 K (Hartree): -383.701127
Internal energy at 298.15 K (Hartree): -383.69524
Enthalpy at 298.15 K (Hartree): -383.694296
Free energy at 298.15 K (Hartree): -383.730821
Heat capacity at 298.15 K (cal/mol K): 24.576
Atomization energy at 0 K (kcal/mol): -1561.965909877
Atomization energy at 298.15 K (kcal/mol): -1572.492373352
Atomization enthalpy at 298.15 K (kcal/mol): -1581.382920864
Atomization free energy at 298.15 K (kcal/mol): -1453.586320451