Molecule SMILES: C1OC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.92919, 2.35809, 2.09119
Dipole moment mu (Debye): 2.7644
Isotropic polarizability alpha (Bohr^3): 59.22
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 696.9715
Zero-point vibrational energy (Hartree): 0.121486
Internal energy at 0 K (Hartree): -399.737461
Internal energy at 298.15 K (Hartree): -399.731675
Enthalpy at 298.15 K (Hartree): -399.730731
Free energy at 298.15 K (Hartree): -399.767242
Heat capacity at 298.15 K (cal/mol K): 23.019
Atomization energy at 0 K (kcal/mol): -1436.161650539
Atomization energy at 298.15 K (kcal/mol): -1445.86231217
Atomization enthalpy at 298.15 K (kcal/mol): -1454.159863677
Atomization free energy at 298.15 K (kcal/mol): -1334.2140283631