Molecule SMILES: CC12CC1C(=O)C2C#N
Rotational constants A, B, C (GHz): 1.98487, 1.7291, 1.16611
Dipole moment mu (Debye): 5.3351
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1086.922
Zero-point vibrational energy (Hartree): 0.12353
Internal energy at 0 K (Hartree): -400.759048
Internal energy at 298.15 K (Hartree): -400.750799
Enthalpy at 298.15 K (Hartree): -400.749855
Free energy at 298.15 K (Hartree): -400.792006
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1682.5354891371
Atomization energy at 298.15 K (kcal/mol): -1691.580403863
Atomization enthalpy at 298.15 K (kcal/mol): -1700.470323866
Atomization free energy at 298.15 K (kcal/mol): -1573.7103683211