Molecule SMILES: C1C2C3N=C4OCC13C24
Rotational constants A, B, C (GHz): 2.51997, 1.88693, 1.23552
Dipole moment mu (Debye): 4.8128
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 995.1638
Zero-point vibrational energy (Hartree): 0.125113
Internal energy at 0 K (Hartree): -400.76563
Internal energy at 298.15 K (Hartree): -400.758392
Enthalpy at 298.15 K (Hartree): -400.757448
Free energy at 298.15 K (Hartree): -400.797755
Heat capacity at 298.15 K (cal/mol K): 27.849
Atomization energy at 0 K (kcal/mol): -1686.665753375
Atomization energy at 298.15 K (kcal/mol): -1696.3450797001
Atomization enthalpy at 298.15 K (kcal/mol): -1705.234999703
Atomization free energy at 298.15 K (kcal/mol): -1577.317917562