Molecule SMILES: CC12CC1(O)C(C2)C#N
Rotational constants A, B, C (GHz): 2.95448, 1.26377, 1.07611
Dipole moment mu (Debye): 3.4723
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1166.488
Zero-point vibrational energy (Hartree): 0.14668
Internal energy at 0 K (Hartree): -401.939843
Internal energy at 298.15 K (Hartree): -401.930973
Enthalpy at 298.15 K (Hartree): -401.930029
Free energy at 298.15 K (Hartree): -401.973135
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1795.6433588781
Atomization energy at 298.15 K (kcal/mol): -1806.075696003
Atomization enthalpy at 298.15 K (kcal/mol): -1816.151608016
Atomization free energy at 298.15 K (kcal/mol): -1673.656864296