Molecule SMILES: CC1NCC=CCC1=O
Rotational constants A, B, C (GHz): 2.30679, 1.63516, 1.0869
Dipole moment mu (Debye): 2.9431
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1155.676
Zero-point vibrational energy (Hartree): 0.172024
Internal energy at 0 K (Hartree): -403.16826
Internal energy at 298.15 K (Hartree): -403.159652
Enthalpy at 298.15 K (Hartree): -403.158708
Free energy at 298.15 K (Hartree): -403.201642
Heat capacity at 298.15 K (cal/mol K): 33.141
Atomization energy at 0 K (kcal/mol): -1938.634462217
Atomization energy at 298.15 K (kcal/mol): -1951.0083121881
Atomization enthalpy at 298.15 K (kcal/mol): -1962.270216211
Atomization free energy at 298.15 K (kcal/mol): -1803.333481673