Molecule SMILES: CCC1OCC11COC1
Rotational constants A, B, C (GHz): 2.96015, 1.12266, 0.95025
Dipole moment mu (Debye): 0.37
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1322.3659
Zero-point vibrational energy (Hartree): 0.181813
Internal energy at 0 K (Hartree): -424.186085
Internal energy at 298.15 K (Hartree): -424.176904
Enthalpy at 298.15 K (Hartree): -424.17596
Free energy at 298.15 K (Hartree): -424.220868
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1961.7481287231
Atomization energy at 298.15 K (kcal/mol): -1974.650968781
Atomization enthalpy at 298.15 K (kcal/mol): -1986.505868809
Atomization free energy at 298.15 K (kcal/mol): -1820.692890649