Molecule SMILES: CC1(O)C2CCC12C#N
Rotational constants A, B, C (GHz): 2.21304, 1.68052, 1.19421
Dipole moment mu (Debye): 5.7066
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1086.549
Zero-point vibrational energy (Hartree): 0.146761
Internal energy at 0 K (Hartree): -401.934876
Internal energy at 298.15 K (Hartree): -401.926117
Enthalpy at 298.15 K (Hartree): -401.925172
Free energy at 298.15 K (Hartree): -401.967747
Heat capacity at 298.15 K (cal/mol K): 33.482
Atomization energy at 0 K (kcal/mol): -1792.526521675
Atomization energy at 298.15 K (kcal/mol): -1803.028512299
Atomization enthalpy at 298.15 K (kcal/mol): -1813.103796803
Atomization free energy at 298.15 K (kcal/mol): -1670.275845804