Molecule SMILES: C1C2C3OC2C13
Rotational constants A, B, C (GHz): 8.56689, 4.1967, 4.11734
Dipole moment mu (Debye): 1.8496
Isotropic polarizability alpha (Bohr^3): 49.26
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 399.7024
Zero-point vibrational energy (Hartree): 0.097292
Internal energy at 0 K (Hartree): -269.12958
Internal energy at 298.15 K (Hartree): -269.125375
Enthalpy at 298.15 K (Hartree): -269.124431
Free energy at 298.15 K (Hartree): -269.156785
Heat capacity at 298.15 K (cal/mol K): 16.757
Atomization energy at 0 K (kcal/mol): -1148.029598027
Atomization energy at 298.15 K (kcal/mol): -1156.0566931551
Atomization enthalpy at 298.15 K (kcal/mol): -1162.576511665
Atomization free energy at 298.15 K (kcal/mol): -1069.969360954