Molecule SMILES: C1C2C3C4C5OC13C2C45
Rotational constants A, B, C (GHz): 3.56068, 2.19551, 1.92067
Dipole moment mu (Debye): 1.3774
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 777.3913
Zero-point vibrational energy (Hartree): 0.139809
Internal energy at 0 K (Hartree): -384.609506
Internal energy at 298.15 K (Hartree): -384.604306
Enthalpy at 298.15 K (Hartree): -384.603362
Free energy at 298.15 K (Hartree): -384.638652
Heat capacity at 298.15 K (cal/mol K): 23.968
Atomization energy at 0 K (kcal/mol): -1737.3007096031
Atomization energy at 298.15 K (kcal/mol): -1749.1480795231
Atomization enthalpy at 298.15 K (kcal/mol): -1758.630995531
Atomization free energy at 298.15 K (kcal/mol): -1619.706150512