Molecule SMILES: NC(=O)C1(CC#N)CO1
Rotational constants A, B, C (GHz): 2.20232, 1.44116, 1.13537
Dipole moment mu (Debye): 4.9175
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1104.6759
Zero-point vibrational energy (Hartree): 0.111657
Internal energy at 0 K (Hartree): -453.970583
Internal energy at 298.15 K (Hartree): -453.961761
Enthalpy at 298.15 K (Hartree): -453.960817
Free energy at 298.15 K (Hartree): -454.004812
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -1529.995581345
Atomization energy at 298.15 K (kcal/mol): -1537.7911256521
Atomization enthalpy at 298.15 K (kcal/mol): -1546.08804965
Atomization free energy at 298.15 K (kcal/mol): -1428.089374763