Molecule SMILES: OC1C2NC1(C#C)C2O
Rotational constants A, B, C (GHz): 2.03538, 1.68456, 1.22823
Dipole moment mu (Debye): 2.9389
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1058.4703
Zero-point vibrational energy (Hartree): 0.123328
Internal energy at 0 K (Hartree): -437.773455
Internal energy at 298.15 K (Hartree): -437.765293
Enthalpy at 298.15 K (Hartree): -437.764349
Free energy at 298.15 K (Hartree): -437.805879
Heat capacity at 298.15 K (cal/mol K): 31.93
Atomization energy at 0 K (kcal/mol): -1554.9001585371
Atomization energy at 298.15 K (kcal/mol): -1563.9990390371
Atomization enthalpy at 298.15 K (kcal/mol): -1572.88895904
Atomization free energy at 298.15 K (kcal/mol): -1445.4839242431