Molecule SMILES: CN1C(C#N)C1(C)C
Rotational constants A, B, C (GHz): 2.91426, 1.67467, 1.47257
Dipole moment mu (Debye): 3.3263
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 963.0061
Zero-point vibrational energy (Hartree): 0.151786
Internal energy at 0 K (Hartree): -343.978141
Internal energy at 298.15 K (Hartree): -343.96908
Enthalpy at 298.15 K (Hartree): -343.968136
Free energy at 298.15 K (Hartree): -344.011154
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1711.252811013
Atomization energy at 298.15 K (kcal/mol): -1721.56466641
Atomization enthalpy at 298.15 K (kcal/mol): -1731.641205932
Atomization free energy at 298.15 K (kcal/mol): -1591.480795692