Molecule SMILES: CN=C(C(=O)N)NC=N
Rotational constants A, B, C (GHz): 2.42522, 1.11929, 0.8085
Dipole moment mu (Debye): 2.6704
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1395.8978
Zero-point vibrational energy (Hartree): 0.135521
Internal energy at 0 K (Hartree): -451.358972
Internal energy at 298.15 K (Hartree): -451.349026
Enthalpy at 298.15 K (Hartree): -451.348081
Free energy at 298.15 K (Hartree): -451.39446
Heat capacity at 298.15 K (cal/mol K): 34.906
Atomization energy at 0 K (kcal/mol): -1612.495444593
Atomization energy at 298.15 K (kcal/mol): -1621.362146763
Atomization enthalpy at 298.15 K (kcal/mol): -1630.844435262
Atomization free energy at 298.15 K (kcal/mol): -1497.648119904