Molecule SMILES: CC1(O)C2CNC12C#N
Rotational constants A, B, C (GHz): 2.22133, 1.70933, 1.21862
Dipole moment mu (Debye): 3.5012
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1057.5153
Zero-point vibrational energy (Hartree): 0.13532
Internal energy at 0 K (Hartree): -417.968907
Internal energy at 298.15 K (Hartree): -417.960268
Enthalpy at 298.15 K (Hartree): -417.959324
Free energy at 298.15 K (Hartree): -418.001753
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -1665.27710911
Atomization energy at 298.15 K (kcal/mol): -1674.9652205611
Atomization enthalpy at 298.15 K (kcal/mol): -1684.448136569
Atomization free energy at 298.15 K (kcal/mol): -1549.3881194811