Molecule SMILES: C1OC2C3C4COC12C34
Rotational constants A, B, C (GHz): 3.33758, 1.94944, 1.54892
Dipole moment mu (Debye): 1.9758
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 868.5233
Zero-point vibrational energy (Hartree): 0.138397
Internal energy at 0 K (Hartree): -421.758239
Internal energy at 298.15 K (Hartree): -421.752098
Enthalpy at 298.15 K (Hartree): -421.751154
Free energy at 298.15 K (Hartree): -421.788427
Heat capacity at 298.15 K (cal/mol K): 25.916
Atomization energy at 0 K (kcal/mol): -1693.9561529371
Atomization energy at 298.15 K (kcal/mol): -1705.212409379
Atomization enthalpy at 298.15 K (kcal/mol): -1714.695325387
Atomization free energy at 298.15 K (kcal/mol): -1576.759434552