Molecule SMILES: CN(C=N)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.38046, 1.13055, 0.85172
Dipole moment mu (Debye): 1.9402
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1284.1392
Zero-point vibrational energy (Hartree): 0.124107
Internal energy at 0 K (Hartree): -471.265589
Internal energy at 298.15 K (Hartree): -471.256085
Enthalpy at 298.15 K (Hartree): -471.255141
Free energy at 298.15 K (Hartree): -471.302818
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1566.167710141
Atomization energy at 298.15 K (kcal/mol): -1574.423218545
Atomization enthalpy at 298.15 K (kcal/mol): -1583.313138548
Atomization free energy at 298.15 K (kcal/mol): -1459.150442754