Molecule SMILES: OCC1C2CN3CC3C12
Rotational constants A, B, C (GHz): 3.10432, 1.20929, 1.14022
Dipole moment mu (Debye): 1.4431
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1164.6743
Zero-point vibrational energy (Hartree): 0.172927
Internal energy at 0 K (Hartree): -403.089574
Internal energy at 298.15 K (Hartree): -403.081607
Enthalpy at 298.15 K (Hartree): -403.080663
Free energy at 298.15 K (Hartree): -403.12219
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1889.2582890431
Atomization energy at 298.15 K (kcal/mol): -1902.0343722831
Atomization enthalpy at 298.15 K (kcal/mol): -1913.296276306
Atomization free energy at 298.15 K (kcal/mol): -1753.476636605