Molecule SMILES: CC(=O)C1(CC1)CC#N
Rotational constants A, B, C (GHz): 2.2337, 1.37213, 1.05612
Dipole moment mu (Debye): 5.5225
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1198.0405
Zero-point vibrational energy (Hartree): 0.145758
Internal energy at 0 K (Hartree): -401.975089
Internal energy at 298.15 K (Hartree): -401.965669
Enthalpy at 298.15 K (Hartree): -401.964724
Free energy at 298.15 K (Hartree): -402.009975
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -1817.7605410921
Atomization energy at 298.15 K (kcal/mol): -1827.847748267
Atomization enthalpy at 298.15 K (kcal/mol): -1837.923032771
Atomization free energy at 298.15 K (kcal/mol): -1696.774295856