Molecule SMILES: CC1(CCO)COCO1
Rotational constants A, B, C (GHz): 3.25118, 0.93551, 0.88829
Dipole moment mu (Debye): 1.0422
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1402.561
Zero-point vibrational energy (Hartree): 0.181491
Internal energy at 0 K (Hartree): -461.358725
Internal energy at 298.15 K (Hartree): -461.34894
Enthalpy at 298.15 K (Hartree): -461.347996
Free energy at 298.15 K (Hartree): -461.39401
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -1933.4054297201
Atomization energy at 298.15 K (kcal/mol): -1945.9286268331
Atomization enthalpy at 298.15 K (kcal/mol): -1957.7835268611
Atomization free energy at 298.15 K (kcal/mol): -1792.409177492