Molecule SMILES: CC1=NOC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.20925, 1.45326, 1.00648
Dipole moment mu (Debye): 3.4549
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1097.4931
Zero-point vibrational energy (Hartree): 0.101121
Internal energy at 0 K (Hartree): -470.026814
Internal energy at 298.15 K (Hartree): -470.01902
Enthalpy at 298.15 K (Hartree): -470.018076
Free energy at 298.15 K (Hartree): -470.059376
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1416.6768685801
Atomization energy at 298.15 K (kcal/mol): -1424.2283118861
Atomization enthalpy at 298.15 K (kcal/mol): -1431.932239879
Atomization free energy at 298.15 K (kcal/mol): -1320.101978462