Molecule SMILES: CN=COC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.5987, 0.77697, 0.66741
Dipole moment mu (Debye): 3.8515
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1608.9286
Zero-point vibrational energy (Hartree): 0.109979
Internal energy at 0 K (Hartree): -491.133692
Internal energy at 298.15 K (Hartree): -491.124002
Enthalpy at 298.15 K (Hartree): -491.123058
Free energy at 298.15 K (Hartree): -491.169395
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1495.6720940631
Atomization energy at 298.15 K (kcal/mol): -1502.922333049
Atomization enthalpy at 298.15 K (kcal/mol): -1511.219257047
Atomization free energy at 298.15 K (kcal/mol): -1394.434812075