Molecule SMILES: CCN1C(=O)CN=C1N
Rotational constants A, B, C (GHz): 2.0402, 1.81303, 1.0379
Dipole moment mu (Debye): 3.9489
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1153.8165
Zero-point vibrational energy (Hartree): 0.148882
Internal energy at 0 K (Hartree): -435.331653
Internal energy at 298.15 K (Hartree): -435.322779
Enthalpy at 298.15 K (Hartree): -435.321835
Free energy at 298.15 K (Hartree): -435.365462
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1743.9566975661
Atomization energy at 298.15 K (kcal/mol): -1754.385269637
Atomization enthalpy at 298.15 K (kcal/mol): -1764.46118165
Atomization free energy at 298.15 K (kcal/mol): -1621.678411299