Molecule SMILES: NC1=NC(C=O)C2OC12
Rotational constants A, B, C (GHz): 3.4661, 1.25838, 1.0221
Dipole moment mu (Debye): 4.869
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1122.0137
Zero-point vibrational energy (Hartree): 0.1126
Internal energy at 0 K (Hartree): -453.938429
Internal energy at 298.15 K (Hartree): -453.93058
Enthalpy at 298.15 K (Hartree): -453.929636
Free energy at 298.15 K (Hartree): -453.971414
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1509.818656959
Atomization energy at 298.15 K (kcal/mol): -1518.224767523
Atomization enthalpy at 298.15 K (kcal/mol): -1526.521691521
Atomization free energy at 298.15 K (kcal/mol): -1407.131829181