Molecule SMILES: CC1(C)CN1C(=N)C#N
Rotational constants A, B, C (GHz): 2.44303, 1.32948, 1.07208
Dipole moment mu (Debye): 3.2431
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1191.826
Zero-point vibrational energy (Hartree): 0.146122
Internal energy at 0 K (Hartree): -398.125903
Internal energy at 298.15 K (Hartree): -398.116434
Enthalpy at 298.15 K (Hartree): -398.11549
Free energy at 298.15 K (Hartree): -398.160216
Heat capacity at 298.15 K (cal/mol K): 34.48
Atomization energy at 0 K (kcal/mol): -1751.522573579
Atomization energy at 298.15 K (kcal/mol): -1761.5784053041
Atomization enthalpy at 298.15 K (kcal/mol): -1771.654317317
Atomization free energy at 298.15 K (kcal/mol): -1629.81657552