Molecule SMILES: CC1N(C)C(=O)C=C1N
Rotational constants A, B, C (GHz): 2.45061, 1.53438, 1.01355
Dipole moment mu (Debye): 5.698
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1186.0594
Zero-point vibrational energy (Hartree): 0.159571
Internal energy at 0 K (Hartree): -419.266731
Internal energy at 298.15 K (Hartree): -419.25736
Enthalpy at 298.15 K (Hartree): -419.256416
Free energy at 298.15 K (Hartree): -419.30054
Heat capacity at 298.15 K (cal/mol K): 34.886
Atomization energy at 0 K (kcal/mol): -1851.821729612
Atomization energy at 298.15 K (kcal/mol): -1862.827609963
Atomization enthalpy at 298.15 K (kcal/mol): -1873.496517981
Atomization free energy at 298.15 K (kcal/mol): -1723.166069378