Molecule SMILES: CC12CC(N1)(C#N)C2O
Rotational constants A, B, C (GHz): 3.12825, 1.31302, 1.0945
Dipole moment mu (Debye): 4.9695
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1123.2237
Zero-point vibrational energy (Hartree): 0.13611
Internal energy at 0 K (Hartree): -417.959554
Internal energy at 298.15 K (Hartree): -417.95134
Enthalpy at 298.15 K (Hartree): -417.950396
Free energy at 298.15 K (Hartree): -417.992089
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1659.4080174331
Atomization energy at 298.15 K (kcal/mol): -1669.3628202091
Atomization enthalpy at 298.15 K (kcal/mol): -1678.8457362171
Atomization free energy at 298.15 K (kcal/mol): -1543.3238725051