Molecule SMILES: CC1(C#N)C2C3CN1C23
Rotational constants A, B, C (GHz): 3.28029, 1.57822, 1.35383
Dipole moment mu (Debye): 4.8627
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 975.3754
Zero-point vibrational energy (Hartree): 0.136543
Internal energy at 0 K (Hartree): -380.803264
Internal energy at 298.15 K (Hartree): -380.795795
Enthalpy at 298.15 K (Hartree): -380.794851
Free energy at 298.15 K (Hartree): -380.834886
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1698.010488586
Atomization energy at 298.15 K (kcal/mol): -1708.4334130761
Atomization enthalpy at 298.15 K (kcal/mol): -1717.916329084
Atomization free energy at 298.15 K (kcal/mol): -1581.609451613