Molecule SMILES: CC1CC1C#CCC#N
Rotational constants A, B, C (GHz): 3.40489, 0.73728, 0.63881
Dipole moment mu (Debye): 3.9931
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1729.463
Zero-point vibrational energy (Hartree): 0.146344
Internal energy at 0 K (Hartree): -364.789996
Internal energy at 298.15 K (Hartree): -364.780261
Enthalpy at 298.15 K (Hartree): -364.779317
Free energy at 298.15 K (Hartree): -364.827081
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1838.288870518
Atomization energy at 298.15 K (kcal/mol): -1848.1790398671
Atomization enthalpy at 298.15 K (kcal/mol): -1858.25495188
Atomization free energy at 298.15 K (kcal/mol): -1718.9385412451