Molecule SMILES: CC(C)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.17774, 2.04875, 1.10851
Dipole moment mu (Debye): 4.5407
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.3347
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1044.5112
Zero-point vibrational energy (Hartree): 0.129246
Internal energy at 0 K (Hartree): -342.815671
Internal energy at 298.15 K (Hartree): -342.806819
Enthalpy at 298.15 K (Hartree): -342.805875
Free energy at 298.15 K (Hartree): -342.849124
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1609.6440436971
Atomization energy at 298.15 K (kcal/mol): -1618.3099429871
Atomization enthalpy at 298.15 K (kcal/mol): -1627.200490499
Atomization free energy at 298.15 K (kcal/mol): -1503.5190941081