Molecule SMILES: CC1COC2CC2O1
Rotational constants A, B, C (GHz): 3.85532, 1.88223, 1.44328
Dipole moment mu (Debye): 0.5169
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 901.0459
Zero-point vibrational energy (Hartree): 0.154315
Internal energy at 0 K (Hartree): -384.915946
Internal energy at 298.15 K (Hartree): -384.908641
Enthalpy at 298.15 K (Hartree): -384.907696
Free energy at 298.15 K (Hartree): -384.947237
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1696.4241458341
Atomization energy at 298.15 K (kcal/mol): -1707.837907035
Atomization enthalpy at 298.15 K (kcal/mol): -1717.913819048
Atomization free energy at 298.15 K (kcal/mol): -1575.675726509