Molecule SMILES: CC1C(C#N)C11CCO1
Rotational constants A, B, C (GHz): 2.49488, 1.33495, 1.11129
Dipole moment mu (Debye): 3.4618
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1163.4508
Zero-point vibrational energy (Hartree): 0.146872
Internal energy at 0 K (Hartree): -401.934546
Internal energy at 298.15 K (Hartree): -401.92569
Enthalpy at 298.15 K (Hartree): -401.924745
Free energy at 298.15 K (Hartree): -401.968398
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1792.3194437051
Atomization energy at 298.15 K (kcal/mol): -1802.760565956
Atomization enthalpy at 298.15 K (kcal/mol): -1812.83585046
Atomization free energy at 298.15 K (kcal/mol): -1670.684354163