Molecule SMILES: CC1(O)COC1CO
Rotational constants A, B, C (GHz): 3.33035, 1.45466, 1.29945
Dipole moment mu (Debye): 3.5367
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1012.0662
Zero-point vibrational energy (Hartree): 0.151945
Internal energy at 0 K (Hartree): -422.049506
Internal energy at 298.15 K (Hartree): -422.040684
Enthalpy at 298.15 K (Hartree): -422.03974
Free energy at 298.15 K (Hartree): -422.083009
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1643.5583951111
Atomization energy at 298.15 K (kcal/mol): -1654.0195976501
Atomization enthalpy at 298.15 K (kcal/mol): -1664.096137172
Atomization free energy at 298.15 K (kcal/mol): -1523.942002022