Molecule SMILES: CC(=O)CC1CC2CN12
Rotational constants A, B, C (GHz): 3.48938, 1.06492, 0.90614
Dipole moment mu (Debye): 3.4672
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1316.0974
Zero-point vibrational energy (Hartree): 0.170058
Internal energy at 0 K (Hartree): -403.120421
Internal energy at 298.15 K (Hartree): -403.11145
Enthalpy at 298.15 K (Hartree): -403.110506
Free energy at 298.15 K (Hartree): -403.155254
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1908.6150591661
Atomization energy at 298.15 K (kcal/mol): -1920.76112337
Atomization enthalpy at 298.15 K (kcal/mol): -1932.023027393
Atomization free energy at 298.15 K (kcal/mol): -1774.224594181