Molecule SMILES: CC12CC(N)C1(O2)C#N
Rotational constants A, B, C (GHz): 1.97204, 1.80533, 1.12047
Dipole moment mu (Debye): 5.2803
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1113.71
Zero-point vibrational energy (Hartree): 0.135113
Internal energy at 0 K (Hartree): -417.983883
Internal energy at 298.15 K (Hartree): -417.975105
Enthalpy at 298.15 K (Hartree): -417.974161
Free energy at 298.15 K (Hartree): -418.017091
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1674.674683894
Atomization energy at 298.15 K (kcal/mol): -1684.275571594
Atomization enthalpy at 298.15 K (kcal/mol): -1693.758487602
Atomization free energy at 298.15 K (kcal/mol): -1559.012852523