Molecule SMILES: CN=C1NC(=O)NC1C
Rotational constants A, B, C (GHz): 2.36874, 1.42773, 0.94617
Dipole moment mu (Debye): 1.6643
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1241.738
Zero-point vibrational energy (Hartree): 0.147712
Internal energy at 0 K (Hartree): -435.336062
Internal energy at 298.15 K (Hartree): -435.326533
Enthalpy at 298.15 K (Hartree): -435.325589
Free energy at 298.15 K (Hartree): -435.37146
Heat capacity at 298.15 K (cal/mol K): 33.632
Atomization energy at 0 K (kcal/mol): -1746.723384747
Atomization energy at 298.15 K (kcal/mol): -1756.740938423
Atomization enthalpy at 298.15 K (kcal/mol): -1766.816850436
Atomization free energy at 298.15 K (kcal/mol): -1625.442210281