Molecule SMILES: CC1NCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.66164, 1.5209, 1.21247
Dipole moment mu (Debye): 3.972
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 990.1462
Zero-point vibrational energy (Hartree): 0.143356
Internal energy at 0 K (Hartree): -363.887402
Internal energy at 298.15 K (Hartree): -363.87998
Enthalpy at 298.15 K (Hartree): -363.879036
Free energy at 298.15 K (Hartree): -363.919019
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1666.584210357
Atomization energy at 298.15 K (kcal/mol): -1677.036000261
Atomization enthalpy at 298.15 K (kcal/mol): -1686.519543778
Atomization free energy at 298.15 K (kcal/mol): -1552.673756605