Molecule SMILES: CC12CC1CCC2C#N
Rotational constants A, B, C (GHz): 2.36205, 1.55572, 1.15338
Dipole moment mu (Debye): 4.2054
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1132.6208
Zero-point vibrational energy (Hartree): 0.172679
Internal energy at 0 K (Hartree): -366.041796
Internal energy at 298.15 K (Hartree): -366.033435
Enthalpy at 298.15 K (Hartree): -366.032491
Free energy at 298.15 K (Hartree): -366.07449
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1995.953016804
Atomization energy at 298.15 K (kcal/mol): -2008.4824890071
Atomization enthalpy at 298.15 K (kcal/mol): -2019.74439303
Atomization free energy at 298.15 K (kcal/mol): -1860.4763337401