Molecule SMILES: CC(C)(C#N)N
Rotational constants A, B, C (GHz): 4.64233, 2.79473, 2.74828
Dipole moment mu (Debye): 2.8519
Isotropic polarizability alpha (Bohr^3): 53.67
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 580.9124
Zero-point vibrational energy (Hartree): 0.119019
Internal energy at 0 K (Hartree): -266.630629
Internal energy at 298.15 K (Hartree): -266.623452
Enthalpy at 298.15 K (Hartree): -266.622508
Free energy at 298.15 K (Hartree): -266.660779
Heat capacity at 298.15 K (cal/mol K): 25.93
Atomization energy at 0 K (kcal/mol): -1301.224625215
Atomization energy at 298.15 K (kcal/mol): -1309.163241574
Atomization enthalpy at 298.15 K (kcal/mol): -1316.869052094
Atomization free energy at 298.15 K (kcal/mol): -1211.281250209