Molecule SMILES: OCC1CN1C(=N)C#N
Rotational constants A, B, C (GHz): 1.96665, 1.70517, 1.04265
Dipole moment mu (Debye): 2.6839
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1131.0323
Zero-point vibrational energy (Hartree): 0.12398
Internal energy at 0 K (Hartree): -434.040132
Internal energy at 298.15 K (Hartree): -434.031286
Enthalpy at 298.15 K (Hartree): -434.030342
Free energy at 298.15 K (Hartree): -434.074075
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1561.3672662911
Atomization energy at 298.15 K (kcal/mol): -1570.036303126
Atomization enthalpy at 298.15 K (kcal/mol): -1578.926223129
Atomization free energy at 298.15 K (kcal/mol): -1452.544028002