Molecule SMILES: C1CC23COCC2C1O3
Rotational constants A, B, C (GHz): 3.15798, 1.64275, 1.56148
Dipole moment mu (Debye): 1.4652
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 938.3245
Zero-point vibrational energy (Hartree): 0.162402
Internal energy at 0 K (Hartree): -422.968043
Internal energy at 298.15 K (Hartree): -422.961335
Enthalpy at 298.15 K (Hartree): -422.960391
Free energy at 298.15 K (Hartree): -422.998858
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1825.2674312591
Atomization energy at 298.15 K (kcal/mol): -1837.9449955861
Atomization enthalpy at 298.15 K (kcal/mol): -1848.6139036041
Atomization free energy at 298.15 K (kcal/mol): -1695.093199245