Molecule SMILES: CC1=C(CN(C1=O)C)N
Rotational constants A, B, C (GHz): 2.41546, 1.5351, 0.95622
Dipole moment mu (Debye): 5.2112
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1231.6914
Zero-point vibrational energy (Hartree): 0.159107
Internal energy at 0 K (Hartree): -419.271317
Internal energy at 298.15 K (Hartree): -419.26146
Enthalpy at 298.15 K (Hartree): -419.260516
Free energy at 298.15 K (Hartree): -419.306377
Heat capacity at 298.15 K (cal/mol K): 35.093
Atomization energy at 0 K (kcal/mol): -1854.699485886
Atomization energy at 298.15 K (kcal/mol): -1865.400396863
Atomization enthalpy at 298.15 K (kcal/mol): -1876.069304881
Atomization free energy at 298.15 K (kcal/mol): -1726.828839411