Molecule SMILES: CC1C2N1CCCC2=O
Rotational constants A, B, C (GHz): 2.10173, 1.7568, 1.27305
Dipole moment mu (Debye): 2.8607
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1083.6346
Zero-point vibrational energy (Hartree): 0.172188
Internal energy at 0 K (Hartree): -403.151532
Internal energy at 298.15 K (Hartree): -403.143297
Enthalpy at 298.15 K (Hartree): -403.142353
Free energy at 298.15 K (Hartree): -403.184198
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1928.137491665
Atomization energy at 298.15 K (kcal/mol): -1940.7454024931
Atomization enthalpy at 298.15 K (kcal/mol): -1952.007306516
Atomization free energy at 298.15 K (kcal/mol): -1792.387214677