Molecule SMILES: CC1COCOC1CO
Rotational constants A, B, C (GHz): 2.57566, 1.3043, 1.00422
Dipole moment mu (Debye): 1.5843
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1237.3487
Zero-point vibrational energy (Hartree): 0.183594
Internal energy at 0 K (Hartree): -461.363194
Internal energy at 298.15 K (Hartree): -461.354287
Enthalpy at 298.15 K (Hartree): -461.353343
Free energy at 298.15 K (Hartree): -461.396581
Heat capacity at 298.15 K (cal/mol K): 34.034
Atomization energy at 0 K (kcal/mol): -1936.2097674411
Atomization energy at 298.15 K (kcal/mol): -1949.2839174561
Atomization enthalpy at 298.15 K (kcal/mol): -1961.138817484
Atomization free energy at 298.15 K (kcal/mol): -1794.022503131