Molecule SMILES: OC1=CC(=NN1)C1CO1
Rotational constants A, B, C (GHz): 5.75351, 0.93809, 0.84999
Dipole moment mu (Debye): 3.514
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1296.0722
Zero-point vibrational energy (Hartree): 0.113584
Internal energy at 0 K (Hartree): -453.933365
Internal energy at 298.15 K (Hartree): -453.925473
Enthalpy at 298.15 K (Hartree): -453.924529
Free energy at 298.15 K (Hartree): -453.966609
Heat capacity at 298.15 K (cal/mol K): 28.99
Atomization energy at 0 K (kcal/mol): -1506.640951383
Atomization energy at 298.15 K (kcal/mol): -1515.02007906
Atomization enthalpy at 298.15 K (kcal/mol): -1523.317003058
Atomization free energy at 298.15 K (kcal/mol): -1404.116648436