Molecule SMILES: CC(CC#C)C#N
Rotational constants A, B, C (GHz): 6.6472, 1.438, 1.23912
Dipole moment mu (Debye): 3.5402
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 916.1111
Zero-point vibrational energy (Hartree): 0.111784
Internal energy at 0 K (Hartree): -287.427764
Internal energy at 298.15 K (Hartree): -287.419937
Enthalpy at 298.15 K (Hartree): -287.418992
Free energy at 298.15 K (Hartree): -287.459696
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1419.0237522401
Atomization energy at 298.15 K (kcal/mol): -1426.5557427671
Atomization enthalpy at 298.15 K (kcal/mol): -1434.260298269
Atomization free energy at 298.15 K (kcal/mol): -1328.0650676721