Molecule SMILES: CC1(CC(C1)CC#N)C
Rotational constants A, B, C (GHz): 3.76724, 0.79592, 0.78202
Dipole moment mu (Debye): 4.1309
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1572.3841
Zero-point vibrational energy (Hartree): 0.193243
Internal energy at 0 K (Hartree): -367.233925
Internal energy at 298.15 K (Hartree): -367.224132
Enthalpy at 298.15 K (Hartree): -367.223187
Free energy at 298.15 K (Hartree): -367.268805
Heat capacity at 298.15 K (cal/mol K): 36.838
Atomization energy at 0 K (kcal/mol): -2116.1730735511
Atomization energy at 298.15 K (kcal/mol): -2129.5810583541
Atomization enthalpy at 298.15 K (kcal/mol): -2142.028326878
Atomization free energy at 298.15 K (kcal/mol): -1968.6971633891