Molecule SMILES: C(=O)NC(=O)N
Rotational constants A, B, C (GHz): 8.85115, 2.58309, 2.01992
Dipole moment mu (Debye): 6.1119
Isotropic polarizability alpha (Bohr^3): 41.58
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 566.0758
Zero-point vibrational energy (Hartree): 0.073232
Internal energy at 0 K (Hartree): -338.542975
Internal energy at 298.15 K (Hartree): -338.536767
Enthalpy at 298.15 K (Hartree): -338.535823
Free energy at 298.15 K (Hartree): -338.573022
Heat capacity at 298.15 K (cal/mol K): 20.96
Atomization energy at 0 K (kcal/mol): -973.554485631
Atomization energy at 298.15 K (kcal/mol): -978.545692217
Atomization enthalpy at 298.15 K (kcal/mol): -983.879518717
Atomization free energy at 298.15 K (kcal/mol): -909.776353398