Molecule SMILES: N=C1NC(C=O)C11CO1
Rotational constants A, B, C (GHz): 2.70823, 1.3864, 1.01532
Dipole moment mu (Debye): 2.6684
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1127.1093
Zero-point vibrational energy (Hartree): 0.110928
Internal energy at 0 K (Hartree): -453.908274
Internal energy at 298.15 K (Hartree): -453.899987
Enthalpy at 298.15 K (Hartree): -453.899043
Free energy at 298.15 K (Hartree): -453.94173
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1490.896123064
Atomization energy at 298.15 K (kcal/mol): -1499.027384686
Atomization enthalpy at 298.15 K (kcal/mol): -1507.324308684
Atomization free energy at 298.15 K (kcal/mol): -1388.504852025