Molecule SMILES: OCC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.07354, 2.82058, 1.7439
Dipole moment mu (Debye): 3.905
Isotropic polarizability alpha (Bohr^3): 54.65
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 717.485
Zero-point vibrational energy (Hartree): 0.101807
Internal energy at 0 K (Hartree): -340.609236
Internal energy at 298.15 K (Hartree): -340.602142
Enthalpy at 298.15 K (Hartree): -340.601198
Free energy at 298.15 K (Hartree): -340.64059
Heat capacity at 298.15 K (cal/mol K): 24.98
Atomization energy at 0 K (kcal/mol): -1247.6190413811
Atomization energy at 298.15 K (kcal/mol): -1254.7211882431
Atomization enthalpy at 298.15 K (kcal/mol): -1261.833375249
Atomization free energy at 298.15 K (kcal/mol): -1162.419006906