Molecule SMILES: NC1=CN=C(O1)C1CO1
Rotational constants A, B, C (GHz): 5.31908, 0.99658, 0.88703
Dipole moment mu (Debye): 2.8712
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1267.3269
Zero-point vibrational energy (Hartree): 0.113376
Internal energy at 0 K (Hartree): -453.945403
Internal energy at 298.15 K (Hartree): -453.937504
Enthalpy at 298.15 K (Hartree): -453.93656
Free energy at 298.15 K (Hartree): -453.978631
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1514.194904725
Atomization energy at 298.15 K (kcal/mol): -1522.569639839
Atomization enthalpy at 298.15 K (kcal/mol): -1530.866563837
Atomization free energy at 298.15 K (kcal/mol): -1411.660561634