Molecule SMILES: OC1CC1NCC#N
Rotational constants A, B, C (GHz): 5.05256, 0.99705, 0.90308
Dipole moment mu (Debye): 5.5503
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1240.6295
Zero-point vibrational energy (Hartree): 0.130056
Internal energy at 0 K (Hartree): -379.893369
Internal energy at 298.15 K (Hartree): -379.884999
Enthalpy at 298.15 K (Hartree): -379.884055
Free energy at 298.15 K (Hartree): -379.926916
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1521.724385216
Atomization energy at 298.15 K (kcal/mol): -1530.692116335
Atomization enthalpy at 298.15 K (kcal/mol): -1539.582663847
Atomization free energy at 298.15 K (kcal/mol): -1415.4023978011