Molecule SMILES: CCC12COC1C2OC
Rotational constants A, B, C (GHz): 2.61723, 1.23109, 1.0129
Dipole moment mu (Debye): 1.5635
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1292.4459
Zero-point vibrational energy (Hartree): 0.18083
Internal energy at 0 K (Hartree): -424.16931
Internal energy at 298.15 K (Hartree): -424.159721
Enthalpy at 298.15 K (Hartree): -424.158777
Free energy at 298.15 K (Hartree): -424.204106
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1951.2216652481
Atomization energy at 298.15 K (kcal/mol): -1963.868481634
Atomization enthalpy at 298.15 K (kcal/mol): -1975.723381662
Atomization free energy at 298.15 K (kcal/mol): -1810.1745847911