Molecule SMILES: CC(=O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.85703, 1.7013, 1.53105
Dipole moment mu (Debye): 1.3027
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 893.1283
Zero-point vibrational energy (Hartree): 0.14152
Internal energy at 0 K (Hartree): -363.832658
Internal energy at 298.15 K (Hartree): -363.824899
Enthalpy at 298.15 K (Hartree): -363.823955
Free energy at 298.15 K (Hartree): -363.865336
Heat capacity at 298.15 K (cal/mol K): 28.424
Atomization energy at 0 K (kcal/mol): -1632.231857661
Atomization energy at 298.15 K (kcal/mol): -1642.472177032
Atomization enthalpy at 298.15 K (kcal/mol): -1651.955720549
Atomization free energy at 298.15 K (kcal/mol): -1518.987190958