Molecule SMILES: CC12CC(O)C1(N2)C#N
Rotational constants A, B, C (GHz): 1.98083, 1.75628, 1.11955
Dipole moment mu (Debye): 3.898
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1111.221
Zero-point vibrational energy (Hartree): 0.13557
Internal energy at 0 K (Hartree): -417.985728
Internal energy at 298.15 K (Hartree): -417.977094
Enthalpy at 298.15 K (Hartree): -417.97615
Free energy at 298.15 K (Hartree): -418.018851
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1675.8324379991
Atomization energy at 298.15 K (kcal/mol): -1685.5236869951
Atomization enthalpy at 298.15 K (kcal/mol): -1695.0066030031
Atomization free energy at 298.15 K (kcal/mol): -1560.117268363