Molecule SMILES: C1CN(C1=O)C(=O)CN
Rotational constants A, B, C (GHz): 3.05433, 1.17268, 0.86483
Dipole moment mu (Debye): 3.0723
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1297.7377
Zero-point vibrational energy (Hartree): 0.135875
Internal energy at 0 K (Hartree): -455.192318
Internal energy at 298.15 K (Hartree): -455.183036
Enthalpy at 298.15 K (Hartree): -455.182092
Free energy at 298.15 K (Hartree): -455.228045
Heat capacity at 298.15 K (cal/mol K): 32.066
Atomization energy at 0 K (kcal/mol): -1668.793669546
Atomization energy at 298.15 K (kcal/mol): -1678.077665201
Atomization enthalpy at 298.15 K (kcal/mol): -1687.560581209
Atomization free energy at 298.15 K (kcal/mol): -1554.456509674