Molecule SMILES: OCC1(O)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.56001, 1.4759, 1.29474
Dipole moment mu (Debye): 5.2966
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1030.259
Zero-point vibrational energy (Hartree): 0.122622
Internal energy at 0 K (Hartree): -474.980331
Internal energy at 298.15 K (Hartree): -474.97173
Enthalpy at 298.15 K (Hartree): -474.970786
Free energy at 298.15 K (Hartree): -475.01352
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1548.0408576581
Atomization energy at 298.15 K (kcal/mol): -1556.863634198
Atomization enthalpy at 298.15 K (kcal/mol): -1565.753554201
Atomization free energy at 298.15 K (kcal/mol): -1438.848644077