Molecule SMILES: OC1CN2N=CC(O)=C12
Rotational constants A, B, C (GHz): 2.77441, 1.53282, 1.03702
Dipole moment mu (Debye): 2.4383
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1087.8411
Zero-point vibrational energy (Hartree): 0.113975
Internal energy at 0 K (Hartree): -453.908649
Internal energy at 298.15 K (Hartree): -453.900955
Enthalpy at 298.15 K (Hartree): -453.900011
Free energy at 298.15 K (Hartree): -453.941066
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1491.131438939
Atomization energy at 298.15 K (kcal/mol): -1499.6348133981
Atomization enthalpy at 298.15 K (kcal/mol): -1507.931737396
Atomization free energy at 298.15 K (kcal/mol): -1388.088186049