Molecule SMILES: CC12CC(C1)C2(O)C#N
Rotational constants A, B, C (GHz): 2.38338, 1.50701, 1.46243
Dipole moment mu (Debye): 3.1931
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1029.2094
Zero-point vibrational energy (Hartree): 0.147
Internal energy at 0 K (Hartree): -401.916651
Internal energy at 298.15 K (Hartree): -401.908177
Enthalpy at 298.15 K (Hartree): -401.907233
Free energy at 298.15 K (Hartree): -401.949207
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -1781.0901701501
Atomization energy at 298.15 K (kcal/mol): -1791.7710008391
Atomization enthalpy at 298.15 K (kcal/mol): -1801.846912852
Atomization free energy at 298.15 K (kcal/mol): -1658.6418289441