Molecule SMILES: C(C(=O)C=O)NC(=O)N
Rotational constants A, B, C (GHz): 3.77638, 0.8029, 0.68086
Dipole moment mu (Debye): 3.1004
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.1071
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1545.6291
Zero-point vibrational energy (Hartree): 0.11043
Internal energy at 0 K (Hartree): -491.135493
Internal energy at 298.15 K (Hartree): -491.125967
Enthalpy at 298.15 K (Hartree): -491.125023
Free energy at 298.15 K (Hartree): -491.171477
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1496.802237772
Atomization energy at 298.15 K (kcal/mol): -1504.155388234
Atomization enthalpy at 298.15 K (kcal/mol): -1512.452312232
Atomization free energy at 298.15 K (kcal/mol): -1395.741285813