Molecule SMILES: CN1CC(C1)(C(=O)N)N
Rotational constants A, B, C (GHz): 3.04085, 1.16784, 0.98575
Dipole moment mu (Debye): 2.6124
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1265.5696
Zero-point vibrational energy (Hartree): 0.171376
Internal energy at 0 K (Hartree): -436.469765
Internal energy at 298.15 K (Hartree): -436.460259
Enthalpy at 298.15 K (Hartree): -436.459315
Free energy at 298.15 K (Hartree): -436.504018
Heat capacity at 298.15 K (cal/mol K): 35.935
Atomization energy at 0 K (kcal/mol): -1830.28060066
Atomization energy at 298.15 K (kcal/mol): -1842.089692531
Atomization enthalpy at 298.15 K (kcal/mol): -1853.351596554
Atomization free energy at 298.15 K (kcal/mol): -1694.909966617