Molecule SMILES: OC12CC3CC1C23C#N
Rotational constants A, B, C (GHz): 2.46847, 1.67092, 1.30128
Dipole moment mu (Debye): 5.5685
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1003.8108
Zero-point vibrational energy (Hartree): 0.125087
Internal energy at 0 K (Hartree): -400.711314
Internal energy at 298.15 K (Hartree): -400.703783
Enthalpy at 298.15 K (Hartree): -400.702839
Free energy at 298.15 K (Hartree): -400.743235
Heat capacity at 298.15 K (cal/mol K): 29.2
Atomization energy at 0 K (kcal/mol): -1652.5819745311
Atomization energy at 298.15 K (kcal/mol): -1662.0774407191
Atomization enthalpy at 298.15 K (kcal/mol): -1670.967360722
Atomization free energy at 298.15 K (kcal/mol): -1543.1061268821