Molecule SMILES: OCC1(CN=CN1)C#N
Rotational constants A, B, C (GHz): 2.41225, 1.49294, 1.18559
Dipole moment mu (Debye): 2.4657
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1065.6077
Zero-point vibrational energy (Hartree): 0.125705
Internal energy at 0 K (Hartree): -434.080843
Internal energy at 298.15 K (Hartree): -434.072561
Enthalpy at 298.15 K (Hartree): -434.071616
Free energy at 298.15 K (Hartree): -434.113902
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1586.9137851901
Atomization energy at 298.15 K (kcal/mol): -1595.9367371011
Atomization enthalpy at 298.15 K (kcal/mol): -1604.826029595
Atomization free energy at 298.15 K (kcal/mol): -1477.535828945