Molecule SMILES: NC(=O)NC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.02606, 1.07699, 0.98671
Dipole moment mu (Debye): 3.366
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1247.0086
Zero-point vibrational energy (Hartree): 0.160959
Internal energy at 0 K (Hartree): -419.200416
Internal energy at 298.15 K (Hartree): -419.192106
Enthalpy at 298.15 K (Hartree): -419.191162
Free energy at 298.15 K (Hartree): -419.233808
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1810.208470277
Atomization energy at 298.15 K (kcal/mol): -1821.880137677
Atomization enthalpy at 298.15 K (kcal/mol): -1832.549045695
Atomization free energy at 298.15 K (kcal/mol): -1681.29113879