Molecule SMILES: CC1(C#N)C2C3C1CN23
Rotational constants A, B, C (GHz): 2.84642, 1.72313, 1.36154
Dipole moment mu (Debye): 4.2238
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 968.4501
Zero-point vibrational energy (Hartree): 0.136824
Internal energy at 0 K (Hartree): -380.81624
Internal energy at 298.15 K (Hartree): -380.808796
Enthalpy at 298.15 K (Hartree): -380.807852
Free energy at 298.15 K (Hartree): -380.847853
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1706.15304537
Atomization energy at 298.15 K (kcal/mol): -1716.591657585
Atomization enthalpy at 298.15 K (kcal/mol): -1726.074573593
Atomization free energy at 298.15 K (kcal/mol): -1589.746360816