Molecule SMILES: OCC12CC=CCC1N2
Rotational constants A, B, C (GHz): 3.31292, 1.26928, 1.05413
Dipole moment mu (Debye): 2.347
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1180.7482
Zero-point vibrational energy (Hartree): 0.173164
Internal energy at 0 K (Hartree): -403.139072
Internal energy at 298.15 K (Hartree): -403.130834
Enthalpy at 298.15 K (Hartree): -403.12989
Free energy at 298.15 K (Hartree): -403.171964
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1920.3187295251
Atomization energy at 298.15 K (kcal/mol): -1932.9247578261
Atomization enthalpy at 298.15 K (kcal/mol): -1944.186661849
Atomization free energy at 298.15 K (kcal/mol): -1784.7102695711