Molecule SMILES: CCC1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.31234, 1.17039, 0.8913
Dipole moment mu (Debye): 4.4448
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1352.6255
Zero-point vibrational energy (Hartree): 0.145419
Internal energy at 0 K (Hartree): -364.785242
Internal energy at 298.15 K (Hartree): -364.775579
Enthalpy at 298.15 K (Hartree): -364.774635
Free energy at 298.15 K (Hartree): -364.81994
Heat capacity at 298.15 K (cal/mol K): 35.268
Atomization energy at 0 K (kcal/mol): -1835.305692732
Atomization energy at 298.15 K (kcal/mol): -1845.2410427291
Atomization enthalpy at 298.15 K (kcal/mol): -1855.316954742
Atomization free energy at 298.15 K (kcal/mol): -1714.457499476