Molecule SMILES: NC1C2OC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.6173, 1.45189, 1.32544
Dipole moment mu (Debye): 1.7319
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1005.3849
Zero-point vibrational energy (Hartree): 0.111523
Internal energy at 0 K (Hartree): -453.897295
Internal energy at 298.15 K (Hartree): -453.888849
Enthalpy at 298.15 K (Hartree): -453.887905
Free energy at 298.15 K (Hartree): -453.930132
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1484.006701753
Atomization energy at 298.15 K (kcal/mol): -1492.038189444
Atomization enthalpy at 298.15 K (kcal/mol): -1500.335113442
Atomization free energy at 298.15 K (kcal/mol): -1381.227002643