Molecule SMILES: O=C1NCC1OCC#N
Rotational constants A, B, C (GHz): 3.85977, 0.8911, 0.77306
Dipole moment mu (Debye): 5.2887
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1400.2043
Zero-point vibrational energy (Hartree): 0.112093
Internal energy at 0 K (Hartree): -453.953265
Internal energy at 298.15 K (Hartree): -453.944589
Enthalpy at 298.15 K (Hartree): -453.943644
Free energy at 298.15 K (Hartree): -453.98794
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1519.128380483
Atomization energy at 298.15 K (kcal/mol): -1527.0155411041
Atomization enthalpy at 298.15 K (kcal/mol): -1535.311837593
Atomization free energy at 298.15 K (kcal/mol): -1417.502042915