Molecule SMILES: COCC1NC1CC#N
Rotational constants A, B, C (GHz): 5.17717, 0.62945, 0.597
Dipole moment mu (Debye): 4.4571
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1844.5316
Zero-point vibrational energy (Hartree): 0.158255
Internal energy at 0 K (Hartree): -419.179175
Internal energy at 298.15 K (Hartree): -419.169271
Enthalpy at 298.15 K (Hartree): -419.168327
Free energy at 298.15 K (Hartree): -419.215498
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1796.879551608
Atomization energy at 298.15 K (kcal/mol): -1807.5509696621
Atomization enthalpy at 298.15 K (kcal/mol): -1818.21987768
Atomization free energy at 298.15 K (kcal/mol): -1669.8014490001