Molecule SMILES: OCC1NC1C#N
Rotational constants A, B, C (GHz): 5.19913, 1.72171, 1.44658
Dipole moment mu (Debye): 4.2226
Isotropic polarizability alpha (Bohr^3): 54.85
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 809.1143
Zero-point vibrational energy (Hartree): 0.102319
Internal energy at 0 K (Hartree): -340.61
Internal energy at 298.15 K (Hartree): -340.602997
Enthalpy at 298.15 K (Hartree): -340.602053
Free energy at 298.15 K (Hartree): -340.641454
Heat capacity at 298.15 K (cal/mol K): 24.534
Atomization energy at 0 K (kcal/mol): -1248.098458257
Atomization energy at 298.15 K (kcal/mol): -1255.2577084381
Atomization enthalpy at 298.15 K (kcal/mol): -1262.369895444
Atomization free energy at 298.15 K (kcal/mol): -1162.961174682