Molecule SMILES: COC1C2C3OC1C23C
Rotational constants A, B, C (GHz): 3.70792, 1.20151, 1.13308
Dipole moment mu (Debye): 2.3214
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1173.3407
Zero-point vibrational energy (Hartree): 0.157972
Internal energy at 0 K (Hartree): -422.9485
Internal energy at 298.15 K (Hartree): -422.93999
Enthalpy at 298.15 K (Hartree): -422.939046
Free energy at 298.15 K (Hartree): -422.981871
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1813.0040228721
Atomization energy at 298.15 K (kcal/mol): -1824.550815981
Atomization enthalpy at 298.15 K (kcal/mol): -1835.219723999
Atomization free energy at 298.15 K (kcal/mol): -1684.433703862