Molecule SMILES: OCC1NC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.45983, 1.18696, 0.89828
Dipole moment mu (Debye): 3.4559
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1244.6697
Zero-point vibrational energy (Hartree): 0.100343
Internal energy at 0 K (Hartree): -432.844128
Internal energy at 298.15 K (Hartree): -432.83531
Enthalpy at 298.15 K (Hartree): -432.834365
Free energy at 298.15 K (Hartree): -432.878247
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1438.7156121691
Atomization energy at 298.15 K (kcal/mol): -1445.6251137681
Atomization enthalpy at 298.15 K (kcal/mol): -1453.328414252
Atomization free energy at 298.15 K (kcal/mol): -1343.373777236