Molecule SMILES: OC(CC#N)C1CN1
Rotational constants A, B, C (GHz): 6.03002, 1.05398, 0.9876
Dipole moment mu (Debye): 3.5168
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1154.0064
Zero-point vibrational energy (Hartree): 0.130543
Internal energy at 0 K (Hartree): -379.900719
Internal energy at 298.15 K (Hartree): -379.892445
Enthalpy at 298.15 K (Hartree): -379.8915
Free energy at 298.15 K (Hartree): -379.933945
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1526.336576366
Atomization energy at 298.15 K (kcal/mol): -1535.3645483491
Atomization enthalpy at 298.15 K (kcal/mol): -1544.254468352
Atomization free energy at 298.15 K (kcal/mol): -1419.8131585621