Molecule SMILES: C1CC2(C1)CNC(=O)N2
Rotational constants A, B, C (GHz): 4.03566, 1.13765, 1.05642
Dipole moment mu (Debye): 4.0406
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1184.9353
Zero-point vibrational energy (Hartree): 0.162296
Internal energy at 0 K (Hartree): -419.252543
Internal energy at 298.15 K (Hartree): -419.24474
Enthalpy at 298.15 K (Hartree): -419.243796
Free energy at 298.15 K (Hartree): -419.284849
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1842.91863192
Atomization energy at 298.15 K (kcal/mol): -1854.908446383
Atomization enthalpy at 298.15 K (kcal/mol): -1865.577354401
Atomization free energy at 298.15 K (kcal/mol): -1713.3198256591