Molecule SMILES: O=CC1OC11CCOC1
Rotational constants A, B, C (GHz): 3.79716, 1.00574, 0.92431
Dipole moment mu (Debye): 1.7073
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1269.4996
Zero-point vibrational energy (Hartree): 0.13495
Internal energy at 0 K (Hartree): -458.94928
Internal energy at 298.15 K (Hartree): -458.941102
Enthalpy at 298.15 K (Hartree): -458.940158
Free energy at 298.15 K (Hartree): -458.982866
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1677.1602470431
Atomization energy at 298.15 K (kcal/mol): -1687.137640143
Atomization enthalpy at 298.15 K (kcal/mol): -1696.620556151
Atomization free energy at 298.15 K (kcal/mol): -1561.839780568