Molecule SMILES: CC(C)C(C)C#N
Rotational constants A, B, C (GHz): 3.57748, 2.07344, 1.40126
Dipole moment mu (Debye): 3.9675
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.3121
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3497
Electronic spatial extent r2 (Bohr^2): 892.0654
Zero-point vibrational energy (Hartree): 0.15875
Internal energy at 0 K (Hartree): -289.87247
Internal energy at 298.15 K (Hartree): -289.863888
Enthalpy at 298.15 K (Hartree): -289.862944
Free energy at 298.15 K (Hartree): -289.90505
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1697.3955297661
Atomization energy at 298.15 K (kcal/mol): -1708.007961974
Atomization enthalpy at 298.15 K (kcal/mol): -1718.085129005
Atomization free energy at 298.15 K (kcal/mol): -1580.1015474861