Molecule SMILES: C1CCNC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.25436, 1.63364, 1.14046
Dipole moment mu (Debye): 5.4825
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1104.1413
Zero-point vibrational energy (Hartree): 0.149294
Internal energy at 0 K (Hartree): -439.139388
Internal energy at 298.15 K (Hartree): -439.131024
Enthalpy at 298.15 K (Hartree): -439.13008
Free energy at 298.15 K (Hartree): -439.172666
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1784.1837895201
Atomization energy at 298.15 K (kcal/mol): -1794.9330186901
Atomization enthalpy at 298.15 K (kcal/mol): -1805.008930703
Atomization free energy at 298.15 K (kcal/mol): -1661.93248614