Molecule SMILES: CNC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 5.59908, 1.09465, 0.95594
Dipole moment mu (Debye): 5.9575
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1189.3732
Zero-point vibrational energy (Hartree): 0.118523
Internal energy at 0 K (Hartree): -433.188757
Internal energy at 298.15 K (Hartree): -433.179582
Enthalpy at 298.15 K (Hartree): -433.178638
Free energy at 298.15 K (Hartree): -433.223683
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1421.802989601
Atomization energy at 298.15 K (kcal/mol): -1429.375768213
Atomization enthalpy at 298.15 K (kcal/mol): -1437.67331972
Atomization free energy at 298.15 K (kcal/mol): -1322.467687392