Molecule SMILES: C1C(=CC(=O)NC=N1)N
Rotational constants A, B, C (GHz): 2.43768, 1.64209, 1.02829
Dipole moment mu (Debye): 3.4597
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1107.1801
Zero-point vibrational energy (Hartree): 0.127031
Internal energy at 0 K (Hartree): -434.114813
Internal energy at 298.15 K (Hartree): -434.106838
Enthalpy at 298.15 K (Hartree): -434.105894
Free energy at 298.15 K (Hartree): -434.147274
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1608.23026592
Atomization energy at 298.15 K (kcal/mol): -1617.445863094
Atomization enthalpy at 298.15 K (kcal/mol): -1626.335783097
Atomization free energy at 298.15 K (kcal/mol): -1498.477059293