Molecule SMILES: COCC1OC2CC12
Rotational constants A, B, C (GHz): 5.40153, 1.15237, 1.07143
Dipole moment mu (Debye): 1.2202
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1148.5804
Zero-point vibrational energy (Hartree): 0.15289
Internal energy at 0 K (Hartree): -384.877095
Internal energy at 298.15 K (Hartree): -384.869092
Enthalpy at 298.15 K (Hartree): -384.868147
Free energy at 298.15 K (Hartree): -384.910153
Heat capacity at 298.15 K (cal/mol K): 29.011
Atomization energy at 0 K (kcal/mol): -1672.044793675
Atomization energy at 298.15 K (kcal/mol): -1683.0205535941
Atomization enthalpy at 298.15 K (kcal/mol): -1693.096465607
Atomization free energy at 298.15 K (kcal/mol): -1552.405182753