Molecule SMILES: CC1(C)CN=C(N1)C#N
Rotational constants A, B, C (GHz): 3.56307, 1.06406, 1.00132
Dipole moment mu (Debye): 5.2101
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1250.2435
Zero-point vibrational energy (Hartree): 0.147734
Internal energy at 0 K (Hartree): -398.162392
Internal energy at 298.15 K (Hartree): -398.153552
Enthalpy at 298.15 K (Hartree): -398.152607
Free energy at 298.15 K (Hartree): -398.195709
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1774.41974948
Atomization energy at 298.15 K (kcal/mol): -1784.870284366
Atomization enthalpy at 298.15 K (kcal/mol): -1794.94556887
Atomization free energy at 298.15 K (kcal/mol): -1652.0887524571