Molecule SMILES: CC(=O)N1CC1CC#N
Rotational constants A, B, C (GHz): 2.87287, 1.17406, 0.90284
Dipole moment mu (Debye): 6.6323
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1277.4143
Zero-point vibrational energy (Hartree): 0.134236
Internal energy at 0 K (Hartree): -418.022787
Internal energy at 298.15 K (Hartree): -418.013344
Enthalpy at 298.15 K (Hartree): -418.0124
Free energy at 298.15 K (Hartree): -418.058281
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1699.08729403
Atomization energy at 298.15 K (kcal/mol): -1708.2708882451
Atomization enthalpy at 298.15 K (kcal/mol): -1717.753804253
Atomization free energy at 298.15 K (kcal/mol): -1584.859948233