Molecule SMILES: CC1CC11COC1C#N
Rotational constants A, B, C (GHz): 2.34225, 1.36479, 1.09823
Dipole moment mu (Debye): 4.3845
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1176.0126
Zero-point vibrational energy (Hartree): 0.146751
Internal energy at 0 K (Hartree): -401.924517
Internal energy at 298.15 K (Hartree): -401.915704
Enthalpy at 298.15 K (Hartree): -401.91476
Free energy at 298.15 K (Hartree): -401.958438
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1786.026155944
Atomization energy at 298.15 K (kcal/mol): -1796.4942610821
Atomization enthalpy at 298.15 K (kcal/mol): -1806.570173095
Atomization free energy at 298.15 K (kcal/mol): -1664.4343645231