Molecule SMILES: C#CCC1(CC1)CC#N
Rotational constants A, B, C (GHz): 1.91302, 1.40125, 0.95711
Dipole moment mu (Debye): 3.8286
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1265.5739
Zero-point vibrational energy (Hartree): 0.145934
Internal energy at 0 K (Hartree): -364.784048
Internal energy at 298.15 K (Hartree): -364.774728
Enthalpy at 298.15 K (Hartree): -364.773784
Free energy at 298.15 K (Hartree): -364.818664
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1834.556446986
Atomization energy at 298.15 K (kcal/mol): -1844.7070325701
Atomization enthalpy at 298.15 K (kcal/mol): -1854.782944583
Atomization free energy at 298.15 K (kcal/mol): -1713.6567979921