Molecule SMILES: CN=C1OC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.99612, 1.43684, 1.04017
Dipole moment mu (Debye): 3.3124
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1114.7662
Zero-point vibrational energy (Hartree): 0.11305
Internal energy at 0 K (Hartree): -453.95797
Internal energy at 298.15 K (Hartree): -453.950218
Enthalpy at 298.15 K (Hartree): -453.949274
Free energy at 298.15 K (Hartree): -453.990708
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1522.080810328
Atomization energy at 298.15 K (kcal/mol): -1530.547789265
Atomization enthalpy at 298.15 K (kcal/mol): -1538.844713263
Atomization free energy at 298.15 K (kcal/mol): -1419.238987827