Molecule SMILES: OC1C23CCOC12CO3
Rotational constants A, B, C (GHz): 2.31948, 2.00932, 1.61414
Dipole moment mu (Debye): 1.8819
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 905.33
Zero-point vibrational energy (Hartree): 0.136385
Internal energy at 0 K (Hartree): -458.885247
Internal energy at 298.15 K (Hartree): -458.877914
Enthalpy at 298.15 K (Hartree): -458.87697
Free energy at 298.15 K (Hartree): -458.916711
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1636.9789632461
Atomization energy at 298.15 K (kcal/mol): -1647.486601451
Atomization enthalpy at 298.15 K (kcal/mol): -1656.969517459
Atomization free energy at 298.15 K (kcal/mol): -1520.326922673