Molecule SMILES: CC(C)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.49328, 1.90395, 1.57114
Dipole moment mu (Debye): 3.3287
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 931.6938
Zero-point vibrational energy (Hartree): 0.15314
Internal energy at 0 K (Hartree): -343.978179
Internal energy at 298.15 K (Hartree): -343.969439
Enthalpy at 298.15 K (Hartree): -343.968494
Free energy at 298.15 K (Hartree): -344.011034
Heat capacity at 298.15 K (cal/mol K): 32.066
Atomization energy at 0 K (kcal/mol): -1711.276656355
Atomization energy at 298.15 K (kcal/mol): -1721.7899421411
Atomization enthalpy at 298.15 K (kcal/mol): -1731.865854154
Atomization free energy at 298.15 K (kcal/mol): -1591.405494612