Molecule SMILES: CC1CN1C(=N)C#N
Rotational constants A, B, C (GHz): 3.12217, 1.77668, 1.34512
Dipole moment mu (Debye): 3.1791
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 927.9641
Zero-point vibrational energy (Hartree): 0.118744
Internal energy at 0 K (Hartree): -358.830448
Internal energy at 298.15 K (Hartree): -358.822497
Enthalpy at 298.15 K (Hartree): -358.821553
Free energy at 298.15 K (Hartree): -358.863014
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1470.312572846
Atomization energy at 298.15 K (kcal/mol): -1478.654677492
Atomization enthalpy at 298.15 K (kcal/mol): -1486.952228999
Atomization free energy at 298.15 K (kcal/mol): -1370.008396741