Molecule SMILES: CC12NCC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.14901, 1.6202, 1.29025
Dipole moment mu (Debye): 3.905
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1056.3234
Zero-point vibrational energy (Hartree): 0.135412
Internal energy at 0 K (Hartree): -417.977673
Internal energy at 298.15 K (Hartree): -417.968913
Enthalpy at 298.15 K (Hartree): -417.967969
Free energy at 298.15 K (Hartree): -418.010788
Heat capacity at 298.15 K (cal/mol K): 32.676
Atomization energy at 0 K (kcal/mol): -1670.777853004
Atomization energy at 298.15 K (kcal/mol): -1680.390035866
Atomization enthalpy at 298.15 K (kcal/mol): -1689.872951874
Atomization free energy at 298.15 K (kcal/mol): -1555.057663296