Molecule SMILES: C#CC1CC1CC#N
Rotational constants A, B, C (GHz): 4.52951, 1.15643, 1.00293
Dipole moment mu (Debye): 3.617
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1126.8718
Zero-point vibrational energy (Hartree): 0.117845
Internal energy at 0 K (Hartree): -325.49649
Internal energy at 298.15 K (Hartree): -325.488435
Enthalpy at 298.15 K (Hartree): -325.48749
Free energy at 298.15 K (Hartree): -325.529473
Heat capacity at 298.15 K (cal/mol K): 29.207
Atomization energy at 0 K (kcal/mol): -1558.301884826
Atomization energy at 298.15 K (kcal/mol): -1566.5799835541
Atomization enthalpy at 298.15 K (kcal/mol): -1574.876907552
Atomization free energy at 298.15 K (kcal/mol): -1458.8755938121