Molecule SMILES: CC(CC#N)C(C)C#N
Rotational constants A, B, C (GHz): 2.50916, 1.02066, 0.76611
Dipole moment mu (Debye): 4.794
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.3237
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1460.9287
Zero-point vibrational energy (Hartree): 0.157913
Internal energy at 0 K (Hartree): -382.112889
Internal energy at 298.15 K (Hartree): -382.102734
Enthalpy at 298.15 K (Hartree): -382.10179
Free energy at 298.15 K (Hartree): -382.148485
Heat capacity at 298.15 K (cal/mol K): 35.965
Atomization energy at 0 K (kcal/mol): -1891.960342797
Atomization energy at 298.15 K (kcal/mol): -1902.4748836011
Atomization enthalpy at 298.15 K (kcal/mol): -1913.143791619
Atomization free energy at 298.15 K (kcal/mol): -1764.682064818