Molecule SMILES: CC(CC#N)C#C
Rotational constants A, B, C (GHz): 6.64815, 1.44006, 1.23893
Dipole moment mu (Debye): 3.4211
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 915.137
Zero-point vibrational energy (Hartree): 0.111784
Internal energy at 0 K (Hartree): -287.427777
Internal energy at 298.15 K (Hartree): -287.419963
Enthalpy at 298.15 K (Hartree): -287.419019
Free energy at 298.15 K (Hartree): -287.459713
Heat capacity at 298.15 K (cal/mol K): 27.582
Atomization energy at 0 K (kcal/mol): -1419.031909857
Atomization energy at 298.15 K (kcal/mol): -1426.572058001
Atomization enthalpy at 298.15 K (kcal/mol): -1434.277241012
Atomization free energy at 298.15 K (kcal/mol): -1328.0757353251