Molecule SMILES: NC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 3.33539, 1.87646, 1.49231
Dipole moment mu (Debye): 4.0282
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 848.6126
Zero-point vibrational energy (Hartree): 0.107645
Internal energy at 0 K (Hartree): -378.650358
Internal energy at 298.15 K (Hartree): -378.64342
Enthalpy at 298.15 K (Hartree): -378.642476
Free energy at 298.15 K (Hartree): -378.681372
Heat capacity at 298.15 K (cal/mol K): 26.531
Atomization energy at 0 K (kcal/mol): -1369.575415531
Atomization energy at 298.15 K (kcal/mol): -1377.66463405
Atomization enthalpy at 298.15 K (kcal/mol): -1385.369189552
Atomization free energy at 298.15 K (kcal/mol): -1275.034909591