Molecule SMILES: C1C(=O)NC(=O)CN1
Rotational constants A, B, C (GHz): 3.41992, 1.9738, 1.29534
Dipole moment mu (Debye): 3.3135
Isotropic polarizability alpha (Bohr^3): 59.51
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 877.07
Zero-point vibrational energy (Hartree): 0.109737
Internal energy at 0 K (Hartree): -415.924117
Internal energy at 298.15 K (Hartree): -415.917389
Enthalpy at 298.15 K (Hartree): -415.916445
Free energy at 298.15 K (Hartree): -415.955291
Heat capacity at 298.15 K (cal/mol K): 25.077
Atomization energy at 0 K (kcal/mol): -1404.6857990991
Atomization energy at 298.15 K (kcal/mol): -1412.9061669991
Atomization enthalpy at 298.15 K (kcal/mol): -1420.610722501
Atomization free energy at 298.15 K (kcal/mol): -1309.989670927