Molecule SMILES: CC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 5.61461, 1.79045, 1.37102
Dipole moment mu (Debye): 5.6702
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 846.5743
Zero-point vibrational energy (Hartree): 0.113783
Internal energy at 0 K (Hartree): -357.949026
Internal energy at 298.15 K (Hartree): -357.941268
Enthalpy at 298.15 K (Hartree): -357.940324
Free energy at 298.15 K (Hartree): -357.980991
Heat capacity at 298.15 K (cal/mol K): 27.526
Atomization energy at 0 K (kcal/mol): -1311.893533233
Atomization energy at 298.15 K (kcal/mol): -1319.466939354
Atomization enthalpy at 298.15 K (kcal/mol): -1327.172122365
Atomization free energy at 298.15 K (kcal/mol): -1220.0833189521