Molecule SMILES: CN=C1OC(=O)NC=N1
Rotational constants A, B, C (GHz): 2.99924, 1.45275, 0.98462
Dipole moment mu (Debye): 3.0772
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1124.5932
Zero-point vibrational energy (Hartree): 0.101504
Internal energy at 0 K (Hartree): -470.066031
Internal energy at 298.15 K (Hartree): -470.057966
Enthalpy at 298.15 K (Hartree): -470.057022
Free energy at 298.15 K (Hartree): -470.100202
Heat capacity at 298.15 K (cal/mol K): 28.139
Atomization energy at 0 K (kcal/mol): -1441.2858890331
Atomization energy at 298.15 K (kcal/mol): -1448.6672774001
Atomization enthalpy at 298.15 K (kcal/mol): -1456.3712053931
Atomization free energy at 298.15 K (kcal/mol): -1345.7206608961