Molecule SMILES: CC1(CC1)CC(=O)C#N
Rotational constants A, B, C (GHz): 2.45686, 1.24449, 0.98938
Dipole moment mu (Debye): 3.6457
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1238.919
Zero-point vibrational energy (Hartree): 0.145617
Internal energy at 0 K (Hartree): -401.960298
Internal energy at 298.15 K (Hartree): -401.95083
Enthalpy at 298.15 K (Hartree): -401.949886
Free energy at 298.15 K (Hartree): -401.995582
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1808.4790554731
Atomization energy at 298.15 K (kcal/mol): -1818.536142216
Atomization enthalpy at 298.15 K (kcal/mol): -1828.612054229
Atomization free energy at 298.15 K (kcal/mol): -1687.7425588191