Molecule SMILES: CC(C)C1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.00374, 1.35643, 1.01273
Dipole moment mu (Debye): 4.0553
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1307.5272
Zero-point vibrational energy (Hartree): 0.192759
Internal energy at 0 K (Hartree): -367.23235
Internal energy at 298.15 K (Hartree): -367.221975
Enthalpy at 298.15 K (Hartree): -367.221031
Free energy at 298.15 K (Hartree): -367.267589
Heat capacity at 298.15 K (cal/mol K): 38.026
Atomization energy at 0 K (kcal/mol): -2115.1847468761
Atomization energy at 298.15 K (kcal/mol): -2128.2275214411
Atomization enthalpy at 298.15 K (kcal/mol): -2140.675417474
Atomization free energy at 298.15 K (kcal/mol): -1967.9341124451