Molecule SMILES: CC(C#N)C#CC1CN1
Rotational constants A, B, C (GHz): 3.27308, 0.73395, 0.6485
Dipole moment mu (Debye): 2.8111
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1722.9377
Zero-point vibrational energy (Hartree): 0.135388
Internal energy at 0 K (Hartree): -380.826041
Internal energy at 298.15 K (Hartree): -380.816461
Enthalpy at 298.15 K (Hartree): -380.815517
Free energy at 298.15 K (Hartree): -380.863987
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -1712.303261079
Atomization energy at 298.15 K (kcal/mol): -1721.4015140701
Atomization enthalpy at 298.15 K (kcal/mol): -1730.884430078
Atomization free energy at 298.15 K (kcal/mol): -1599.870591022