Molecule SMILES: C1C(=O)CNC(=O)CN1
Rotational constants A, B, C (GHz): 2.969, 1.31573, 0.99087
Dipole moment mu (Debye): 3.0042
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1158.1212
Zero-point vibrational energy (Hartree): 0.137613
Internal energy at 0 K (Hartree): -455.175802
Internal energy at 298.15 K (Hartree): -455.167512
Enthalpy at 298.15 K (Hartree): -455.166567
Free energy at 298.15 K (Hartree): -455.209303
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1658.429730902
Atomization energy at 298.15 K (kcal/mol): -1668.336215485
Atomization enthalpy at 298.15 K (kcal/mol): -1677.818503984
Atomization free energy at 298.15 K (kcal/mol): -1542.695735996