Molecule SMILES: CNC1C(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.6755, 1.19788, 0.90518
Dipole moment mu (Debye): 4.3585
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1273.8715
Zero-point vibrational energy (Hartree): 0.122664
Internal energy at 0 K (Hartree): -437.853512
Internal energy at 298.15 K (Hartree): -437.844539
Enthalpy at 298.15 K (Hartree): -437.843595
Free energy at 298.15 K (Hartree): -437.887698
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1605.1366465501
Atomization energy at 298.15 K (kcal/mol): -1613.726617251
Atomization enthalpy at 298.15 K (kcal/mol): -1622.616537254
Atomization free energy at 298.15 K (kcal/mol): -1496.826083114