Molecule SMILES: OCC1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.1522, 1.30144, 1.28565
Dipole moment mu (Debye): 2.9435
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1032.1364
Zero-point vibrational energy (Hartree): 0.149188
Internal energy at 0 K (Hartree): -401.843805
Internal energy at 298.15 K (Hartree): -401.83671
Enthalpy at 298.15 K (Hartree): -401.835765
Free energy at 298.15 K (Hartree): -401.875622
Heat capacity at 298.15 K (cal/mol K): 28.162
Atomization energy at 0 K (kcal/mol): -1735.378649536
Atomization energy at 298.15 K (kcal/mol): -1746.9248151361
Atomization enthalpy at 298.15 K (kcal/mol): -1757.00009964
Atomization free energy at 298.15 K (kcal/mol): -1612.4665791791