Molecule SMILES: NC1C2(O)COC12C#N
Rotational constants A, B, C (GHz): 2.19758, 1.46242, 1.31693
Dipole moment mu (Debye): 4.6006
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1044.8792
Zero-point vibrational energy (Hartree): 0.111738
Internal energy at 0 K (Hartree): -453.891281
Internal energy at 298.15 K (Hartree): -453.882614
Enthalpy at 298.15 K (Hartree): -453.88167
Free energy at 298.15 K (Hartree): -453.924548
Heat capacity at 298.15 K (cal/mol K): 31.569
Atomization energy at 0 K (kcal/mol): -1480.232862627
Atomization energy at 298.15 K (kcal/mol): -1488.125670829
Atomization enthalpy at 298.15 K (kcal/mol): -1496.422594827
Atomization free energy at 298.15 K (kcal/mol): -1377.722992387