Molecule SMILES: CC1CN=C(N)C(=O)C1
Rotational constants A, B, C (GHz): 2.96672, 1.30295, 0.94121
Dipole moment mu (Debye): 1.1807
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1247.3895
Zero-point vibrational energy (Hartree): 0.16024
Internal energy at 0 K (Hartree): -419.256394
Internal energy at 298.15 K (Hartree): -419.247641
Enthalpy at 298.15 K (Hartree): -419.246697
Free energy at 298.15 K (Hartree): -419.289489
Heat capacity at 298.15 K (cal/mol K): 33.707
Atomization energy at 0 K (kcal/mol): -1845.335169079
Atomization energy at 298.15 K (kcal/mol): -1856.728849992
Atomization enthalpy at 298.15 K (kcal/mol): -1867.39775801
Atomization free energy at 298.15 K (kcal/mol): -1716.231467419