Molecule SMILES: CC12CNC(C#N)C1O2
Rotational constants A, B, C (GHz): 3.96148, 1.1807, 1.01846
Dipole moment mu (Debye): 5.9452
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1169.9978
Zero-point vibrational energy (Hartree): 0.136197
Internal energy at 0 K (Hartree): -418.001118
Internal energy at 298.15 K (Hartree): -417.992885
Enthalpy at 298.15 K (Hartree): -417.991941
Free energy at 298.15 K (Hartree): -418.033894
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1685.4898015091
Atomization energy at 298.15 K (kcal/mol): -1695.4326816141
Atomization enthalpy at 298.15 K (kcal/mol): -1704.915597622
Atomization free energy at 298.15 K (kcal/mol): -1569.55688625