Molecule SMILES: N=C1OC2C3N4CC13C24
Rotational constants A, B, C (GHz): 3.64714, 1.87281, 1.45449
Dipole moment mu (Debye): 1.2783
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 865.769
Zero-point vibrational energy (Hartree): 0.114802
Internal energy at 0 K (Hartree): -416.6846
Internal energy at 298.15 K (Hartree): -416.678726
Enthalpy at 298.15 K (Hartree): -416.677782
Free energy at 298.15 K (Hartree): -416.714652
Heat capacity at 298.15 K (cal/mol K): 24.596
Atomization energy at 0 K (kcal/mol): -1487.214527761
Atomization energy at 298.15 K (kcal/mol): -1496.860596109
Atomization enthalpy at 298.15 K (kcal/mol): -1505.157520107
Atomization free energy at 298.15 K (kcal/mol): -1382.943239758