Molecule SMILES: C1C2C3OC4=NCC13C24
Rotational constants A, B, C (GHz): 3.22027, 2.32468, 1.72491
Dipole moment mu (Debye): 3.8201
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 794.5564
Zero-point vibrational energy (Hartree): 0.125557
Internal energy at 0 K (Hartree): -400.582743
Internal energy at 298.15 K (Hartree): -400.576997
Enthalpy at 298.15 K (Hartree): -400.576052
Free energy at 298.15 K (Hartree): -400.612346
Heat capacity at 298.15 K (cal/mol K): 25.186
Atomization energy at 0 K (kcal/mol): -1571.902514892
Atomization energy at 298.15 K (kcal/mol): -1582.518084645
Atomization enthalpy at 298.15 K (kcal/mol): -1591.407377139
Atomization free energy at 298.15 K (kcal/mol): -1460.972101381