Molecule SMILES: OC12CNC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.73386, 1.57531, 1.22936
Dipole moment mu (Debye): 4.3862
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1003.0028
Zero-point vibrational energy (Hartree): 0.111712
Internal energy at 0 K (Hartree): -453.890052
Internal energy at 298.15 K (Hartree): -453.881809
Enthalpy at 298.15 K (Hartree): -453.880865
Free energy at 298.15 K (Hartree): -453.92256
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1479.4616540661
Atomization energy at 298.15 K (kcal/mol): -1487.620526084
Atomization enthalpy at 298.15 K (kcal/mol): -1495.917450082
Atomization free energy at 298.15 K (kcal/mol): -1376.475504495