Molecule SMILES: CC12CC1C(CC#N)O2
Rotational constants A, B, C (GHz): 4.244, 0.95861, 0.86017
Dipole moment mu (Debye): 5.4989
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1353.9782
Zero-point vibrational energy (Hartree): 0.146636
Internal energy at 0 K (Hartree): -401.928465
Internal energy at 298.15 K (Hartree): -401.919815
Enthalpy at 298.15 K (Hartree): -401.91887
Free energy at 298.15 K (Hartree): -401.962128
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1788.5035614761
Atomization energy at 298.15 K (kcal/mol): -1799.0739505811
Atomization enthalpy at 298.15 K (kcal/mol): -1809.149235085
Atomization free energy at 298.15 K (kcal/mol): -1666.7498727331