Molecule SMILES: CC(C#N)C1CC1C#C
Rotational constants A, B, C (GHz): 2.13466, 1.30047, 0.96846
Dipole moment mu (Debye): 4.1598
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1270.8328
Zero-point vibrational energy (Hartree): 0.145879
Internal energy at 0 K (Hartree): -364.785724
Internal energy at 298.15 K (Hartree): -364.776241
Enthalpy at 298.15 K (Hartree): -364.775297
Free energy at 298.15 K (Hartree): -364.82037
Heat capacity at 298.15 K (cal/mol K): 34.792
Atomization energy at 0 K (kcal/mol): -1835.60815207
Atomization energy at 298.15 K (kcal/mol): -1845.6564536871
Atomization enthalpy at 298.15 K (kcal/mol): -1855.7323657
Atomization free energy at 298.15 K (kcal/mol): -1714.727328346