Molecule SMILES: NC1C(CC#N)OC1=O
Rotational constants A, B, C (GHz): 3.23202, 1.03353, 0.84823
Dipole moment mu (Debye): 5.4071
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1294.2293
Zero-point vibrational energy (Hartree): 0.112577
Internal energy at 0 K (Hartree): -453.973299
Internal energy at 298.15 K (Hartree): -453.964504
Enthalpy at 298.15 K (Hartree): -453.96356
Free energy at 298.15 K (Hartree): -454.007868
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1531.699895789
Atomization energy at 298.15 K (kcal/mol): -1539.512382839
Atomization enthalpy at 298.15 K (kcal/mol): -1547.809306837
Atomization free energy at 298.15 K (kcal/mol): -1430.007042267