Molecule SMILES: C#CCC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.17765, 1.41192, 1.04669
Dipole moment mu (Debye): 4.1036
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1199.9779
Zero-point vibrational energy (Hartree): 0.146606
Internal energy at 0 K (Hartree): -364.78474
Internal energy at 298.15 K (Hartree): -364.775691
Enthalpy at 298.15 K (Hartree): -364.774747
Free energy at 298.15 K (Hartree): -364.818707
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1834.9906832141
Atomization energy at 298.15 K (kcal/mol): -1845.3113237371
Atomization enthalpy at 298.15 K (kcal/mol): -1855.38723575
Atomization free energy at 298.15 K (kcal/mol): -1713.6837808791