Molecule SMILES: CC1CC(C#N)C11CO1
Rotational constants A, B, C (GHz): 2.47216, 1.37082, 1.0548
Dipole moment mu (Debye): 3.9347
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1178.0777
Zero-point vibrational energy (Hartree): 0.146909
Internal energy at 0 K (Hartree): -401.936796
Internal energy at 298.15 K (Hartree): -401.92814
Enthalpy at 298.15 K (Hartree): -401.927196
Free energy at 298.15 K (Hartree): -401.970335
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1793.7313389551
Atomization energy at 298.15 K (kcal/mol): -1804.297963006
Atomization enthalpy at 298.15 K (kcal/mol): -1814.373875019
Atomization free energy at 298.15 K (kcal/mol): -1671.899839096