Molecule SMILES: CC1(CC(=O)C1)CC#N
Rotational constants A, B, C (GHz): 3.10635, 1.03054, 0.92401
Dipole moment mu (Debye): 3.2531
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1291.3415
Zero-point vibrational energy (Hartree): 0.145413
Internal energy at 0 K (Hartree): -401.978983
Internal energy at 298.15 K (Hartree): -401.969875
Enthalpy at 298.15 K (Hartree): -401.968931
Free energy at 298.15 K (Hartree): -402.013607
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1820.2040611381
Atomization energy at 298.15 K (kcal/mol): -1830.4870511211
Atomization enthalpy at 298.15 K (kcal/mol): -1840.562963134
Atomization free energy at 298.15 K (kcal/mol): -1699.053408544