Molecule SMILES: NC(=O)C12CN1CC=C2
Rotational constants A, B, C (GHz): 3.23154, 1.42774, 1.185
Dipole moment mu (Debye): 3.0121
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1059.0901
Zero-point vibrational energy (Hartree): 0.137449
Internal energy at 0 K (Hartree): -418.023621
Internal energy at 298.15 K (Hartree): -418.015863
Enthalpy at 298.15 K (Hartree): -418.014919
Free energy at 298.15 K (Hartree): -418.055861
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1699.610636536
Atomization energy at 298.15 K (kcal/mol): -1709.851583416
Atomization enthalpy at 298.15 K (kcal/mol): -1719.334499424
Atomization free energy at 298.15 K (kcal/mol): -1583.341376453