Molecule SMILES: C1OC2C3COC2C13
Rotational constants A, B, C (GHz): 4.86115, 2.02656, 2.02639
Dipole moment mu (Debye): 1.5207
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 725.1953
Zero-point vibrational energy (Hartree): 0.133801
Internal energy at 0 K (Hartree): -383.709223
Internal energy at 298.15 K (Hartree): -383.703762
Enthalpy at 298.15 K (Hartree): -383.702818
Free energy at 298.15 K (Hartree): -383.738495
Heat capacity at 298.15 K (cal/mol K): 22.776
Atomization energy at 0 K (kcal/mol): -1567.0462227411
Atomization energy at 298.15 K (kcal/mol): -1577.8400050501
Atomization enthalpy at 298.15 K (kcal/mol): -1586.730552562
Atomization free energy at 298.15 K (kcal/mol): -1458.401824517