Molecule SMILES: CC1(O)C2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.96769, 1.30767, 1.12202
Dipole moment mu (Debye): 4.6044
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1108.963
Zero-point vibrational energy (Hartree): 0.135187
Internal energy at 0 K (Hartree): -417.9604
Internal energy at 298.15 K (Hartree): -417.951884
Enthalpy at 298.15 K (Hartree): -417.95094
Free energy at 298.15 K (Hartree): -417.993223
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1659.938890047
Atomization energy at 298.15 K (kcal/mol): -1669.7041851051
Atomization enthalpy at 298.15 K (kcal/mol): -1679.187101113
Atomization free energy at 298.15 K (kcal/mol): -1544.035467711