Molecule SMILES: CCC1CC(O1)C#N
Rotational constants A, B, C (GHz): 6.12849, 1.06518, 0.9839
Dipole moment mu (Debye): 4.4542
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1194.6071
Zero-point vibrational energy (Hartree): 0.141745
Internal energy at 0 K (Hartree): -363.862563
Internal energy at 298.15 K (Hartree): -363.854283
Enthalpy at 298.15 K (Hartree): -363.853338
Free energy at 298.15 K (Hartree): -363.896054
Heat capacity at 298.15 K (cal/mol K): 29.314
Atomization energy at 0 K (kcal/mol): -1650.9975143061
Atomization energy at 298.15 K (kcal/mol): -1660.9109014881
Atomization enthalpy at 298.15 K (kcal/mol): -1670.393817496
Atomization free energy at 298.15 K (kcal/mol): -1538.26301242