Molecule SMILES: C(C=O)N(C=O)C(=O)N
Rotational constants A, B, C (GHz): 1.91869, 1.62088, 0.94141
Dipole moment mu (Debye): 2.6824
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1175.1475
Zero-point vibrational energy (Hartree): 0.111726
Internal energy at 0 K (Hartree): -491.150055
Internal energy at 298.15 K (Hartree): -491.14108
Enthalpy at 298.15 K (Hartree): -491.140136
Free energy at 298.15 K (Hartree): -491.18467
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1505.94002383
Atomization energy at 298.15 K (kcal/mol): -1513.638931751
Atomization enthalpy at 298.15 K (kcal/mol): -1521.935855749
Atomization free energy at 298.15 K (kcal/mol): -1404.02001205