Molecule SMILES: CCC1(OC)C2COC12
Rotational constants A, B, C (GHz): 2.38858, 1.43735, 1.08981
Dipole moment mu (Debye): 2.1876
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1204.9344
Zero-point vibrational energy (Hartree): 0.180595
Internal energy at 0 K (Hartree): -424.165407
Internal energy at 298.15 K (Hartree): -424.155934
Enthalpy at 298.15 K (Hartree): -424.154989
Free energy at 298.15 K (Hartree): -424.199766
Heat capacity at 298.15 K (cal/mol K): 35.118
Atomization energy at 0 K (kcal/mol): -1948.7724976211
Atomization energy at 298.15 K (kcal/mol): -1961.492105051
Atomization enthalpy at 298.15 K (kcal/mol): -1973.34637757
Atomization free energy at 298.15 K (kcal/mol): -1807.451195731