Molecule SMILES: NC(CO)C1=NOC=N1
Rotational constants A, B, C (GHz): 4.0856, 1.00326, 0.85721
Dipole moment mu (Debye): 2.3649
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1291.4496
Zero-point vibrational energy (Hartree): 0.125846
Internal energy at 0 K (Hartree): -471.191411
Internal energy at 298.15 K (Hartree): -471.183148
Enthalpy at 298.15 K (Hartree): -471.182203
Free energy at 298.15 K (Hartree): -471.225095
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1519.620347539
Atomization energy at 298.15 K (kcal/mol): -1528.6545946121
Atomization enthalpy at 298.15 K (kcal/mol): -1537.5438871061
Atomization free energy at 298.15 K (kcal/mol): -1410.378560747