Molecule SMILES: OC1C(CNC1=O)C#C
Rotational constants A, B, C (GHz): 3.10184, 1.26609, 0.94269
Dipole moment mu (Debye): 3.5085
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1184.5222
Zero-point vibrational energy (Hartree): 0.124224
Internal energy at 0 K (Hartree): -437.891955
Internal energy at 298.15 K (Hartree): -437.883449
Enthalpy at 298.15 K (Hartree): -437.882504
Free energy at 298.15 K (Hartree): -437.92517
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1629.259975037
Atomization energy at 298.15 K (kcal/mol): -1638.1429924411
Atomization enthalpy at 298.15 K (kcal/mol): -1647.032284935
Atomization free energy at 298.15 K (kcal/mol): -1520.340100362