Molecule SMILES: CC(C)NC(=N)C(=O)N
Rotational constants A, B, C (GHz): 3.12121, 0.90886, 0.80513
Dipole moment mu (Debye): 1.8285
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1506.6871
Zero-point vibrational energy (Hartree): 0.170245
Internal energy at 0 K (Hartree): -436.516872
Internal energy at 298.15 K (Hartree): -436.506444
Enthalpy at 298.15 K (Hartree): -436.5055
Free energy at 298.15 K (Hartree): -436.552739
Heat capacity at 298.15 K (cal/mol K): 38.104
Atomization energy at 0 K (kcal/mol): -1859.840667123
Atomization energy at 298.15 K (kcal/mol): -1871.071195696
Atomization enthalpy at 298.15 K (kcal/mol): -1882.333099719
Atomization free energy at 298.15 K (kcal/mol): -1725.482832606