Molecule SMILES: CC(C)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.1775, 2.02108, 1.10096
Dipole moment mu (Debye): 3.8152
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1069.7361
Zero-point vibrational energy (Hartree): 0.13956
Internal energy at 0 K (Hartree): -326.711852
Internal energy at 298.15 K (Hartree): -326.702639
Enthalpy at 298.15 K (Hartree): -326.701695
Free energy at 298.15 K (Hartree): -326.745538
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1693.1008581701
Atomization energy at 298.15 K (kcal/mol): -1702.429406964
Atomization enthalpy at 298.15 K (kcal/mol): -1711.912950481
Atomization free energy at 298.15 K (kcal/mol): -1580.7447442111