Molecule SMILES: NC1=C(C=O)C2CN2C1
Rotational constants A, B, C (GHz): 2.29546, 1.65467, 1.03711
Dipole moment mu (Debye): 5.2924
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1127.0014
Zero-point vibrational energy (Hartree): 0.136854
Internal energy at 0 K (Hartree): -418.005133
Internal energy at 298.15 K (Hartree): -417.997096
Enthalpy at 298.15 K (Hartree): -417.996152
Free energy at 298.15 K (Hartree): -418.037586
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1688.009250144
Atomization energy at 298.15 K (kcal/mol): -1698.075122013
Atomization enthalpy at 298.15 K (kcal/mol): -1707.558038021
Atomization free energy at 298.15 K (kcal/mol): -1571.873649478