Molecule SMILES: COCC1NC1C#N
Rotational constants A, B, C (GHz): 3.10485, 1.38282, 1.04739
Dipole moment mu (Debye): 4.2423
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1119.8041
Zero-point vibrational energy (Hartree): 0.129868
Internal energy at 0 K (Hartree): -379.888864
Internal energy at 298.15 K (Hartree): -379.880361
Enthalpy at 298.15 K (Hartree): -379.879417
Free energy at 298.15 K (Hartree): -379.92295
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1518.897457171
Atomization energy at 298.15 K (kcal/mol): -1527.781729593
Atomization enthalpy at 298.15 K (kcal/mol): -1536.672277105
Atomization free energy at 298.15 K (kcal/mol): -1412.9136971071