Molecule SMILES: OC12COC3C1CC23
Rotational constants A, B, C (GHz): 3.25258, 2.79356, 1.8612
Dipole moment mu (Debye): 1.4041
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 729.8096
Zero-point vibrational energy (Hartree): 0.132041
Internal energy at 0 K (Hartree): -383.688898
Internal energy at 298.15 K (Hartree): -383.682788
Enthalpy at 298.15 K (Hartree): -383.681844
Free energy at 298.15 K (Hartree): -383.71866
Heat capacity at 298.15 K (cal/mol K): 25.206
Atomization energy at 0 K (kcal/mol): -1554.292102316
Atomization energy at 298.15 K (kcal/mol): -1564.6786312841
Atomization enthalpy at 298.15 K (kcal/mol): -1573.569178796
Atomization free energy at 298.15 K (kcal/mol): -1445.955183502