Molecule SMILES: O=C1NCC(CO1)C#N
Rotational constants A, B, C (GHz): 4.89266, 1.01361, 0.86648
Dipole moment mu (Debye): 2.1511
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1235.6944
Zero-point vibrational energy (Hartree): 0.114827
Internal energy at 0 K (Hartree): -454.003045
Internal energy at 298.15 K (Hartree): -453.995091
Enthalpy at 298.15 K (Hartree): -453.994147
Free energy at 298.15 K (Hartree): -454.036179
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1550.365778503
Atomization energy at 298.15 K (kcal/mol): -1558.706000622
Atomization enthalpy at 298.15 K (kcal/mol): -1567.00292462
Atomization free energy at 298.15 K (kcal/mol): -1447.772449566