Molecule SMILES: CC1NC(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.3504, 1.45713, 1.03734
Dipole moment mu (Debye): 7.0739
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1150.0389
Zero-point vibrational energy (Hartree): 0.124616
Internal energy at 0 K (Hartree): -396.930501
Internal energy at 298.15 K (Hartree): -396.92182
Enthalpy at 298.15 K (Hartree): -396.920875
Free energy at 298.15 K (Hartree): -396.96428
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1629.248679875
Atomization energy at 298.15 K (kcal/mol): -1638.0218832041
Atomization enthalpy at 298.15 K (kcal/mol): -1646.911175698
Atomization free energy at 298.15 K (kcal/mol): -1520.578553782