Molecule SMILES: CC1(C#N)C2NCC12O
Rotational constants A, B, C (GHz): 2.63196, 1.53741, 1.22065
Dipole moment mu (Debye): 3.2271
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1050.7727
Zero-point vibrational energy (Hartree): 0.135261
Internal energy at 0 K (Hartree): -417.967518
Internal energy at 298.15 K (Hartree): -417.958836
Enthalpy at 298.15 K (Hartree): -417.957891
Free energy at 298.15 K (Hartree): -418.000381
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1664.405499109
Atomization energy at 298.15 K (kcal/mol): -1674.0666276731
Atomization enthalpy at 298.15 K (kcal/mol): -1683.548916172
Atomization free energy at 298.15 K (kcal/mol): -1548.527177133