Molecule SMILES: OC1C2C3OC4C1C2C34
Rotational constants A, B, C (GHz): 2.96997, 2.09478, 1.84227
Dipole moment mu (Debye): 2.7438
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 813.8297
Zero-point vibrational energy (Hartree): 0.138868
Internal energy at 0 K (Hartree): -421.747014
Internal energy at 298.15 K (Hartree): -421.741219
Enthalpy at 298.15 K (Hartree): -421.740275
Free energy at 298.15 K (Hartree): -421.776811
Heat capacity at 298.15 K (cal/mol K): 25.557
Atomization energy at 0 K (kcal/mol): -1686.912364412
Atomization energy at 298.15 K (kcal/mol): -1698.385738968
Atomization enthalpy at 298.15 K (kcal/mol): -1707.868654976
Atomization free energy at 298.15 K (kcal/mol): -1569.470290008