Molecule SMILES: CC(=N)N1C=CCC1=O
Rotational constants A, B, C (GHz): 2.7688, 1.56007, 1.01034
Dipole moment mu (Debye): 4.6849
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1141.3327
Zero-point vibrational energy (Hartree): 0.136648
Internal energy at 0 K (Hartree): -418.063007
Internal energy at 298.15 K (Hartree): -418.054874
Enthalpy at 298.15 K (Hartree): -418.05393
Free energy at 298.15 K (Hartree): -418.095871
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1724.32570601
Atomization energy at 298.15 K (kcal/mol): -1734.331337015
Atomization enthalpy at 298.15 K (kcal/mol): -1743.814253023
Atomization free energy at 298.15 K (kcal/mol): -1608.448011543