Molecule SMILES: C1CNC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.27097, 1.96047, 1.39077
Dipole moment mu (Debye): 3.7897
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 903.7043
Zero-point vibrational energy (Hartree): 0.14475
Internal energy at 0 K (Hartree): -363.906958
Internal energy at 298.15 K (Hartree): -363.89973
Enthalpy at 298.15 K (Hartree): -363.898786
Free energy at 298.15 K (Hartree): -363.938511
Heat capacity at 298.15 K (cal/mol K): 27.696
Atomization energy at 0 K (kcal/mol): -1678.855776361
Atomization energy at 298.15 K (kcal/mol): -1689.429303011
Atomization enthalpy at 298.15 K (kcal/mol): -1698.9128465279
Atomization free energy at 298.15 K (kcal/mol): -1564.905162033