Molecule SMILES: CC1(NC2C(O)C12)C#N
Rotational constants A, B, C (GHz): 3.39793, 1.31393, 1.14558
Dipole moment mu (Debye): 1.9322
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1078.9641
Zero-point vibrational energy (Hartree): 0.135971
Internal energy at 0 K (Hartree): -417.965868
Internal energy at 298.15 K (Hartree): -417.957646
Enthalpy at 298.15 K (Hartree): -417.956702
Free energy at 298.15 K (Hartree): -417.998292
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1663.370109259
Atomization energy at 298.15 K (kcal/mol): -1673.3198919631
Atomization enthalpy at 298.15 K (kcal/mol): -1682.802807971
Atomization free energy at 298.15 K (kcal/mol): -1547.216310832