Molecule SMILES: COC1C(NC1=O)C#C
Rotational constants A, B, C (GHz): 2.55627, 1.22027, 0.90185
Dipole moment mu (Debye): 2.3602
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1273.6271
Zero-point vibrational energy (Hartree): 0.121873
Internal energy at 0 K (Hartree): -437.850778
Internal energy at 298.15 K (Hartree): -437.841494
Enthalpy at 298.15 K (Hartree): -437.84055
Free energy at 298.15 K (Hartree): -437.885411
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1603.421036944
Atomization energy at 298.15 K (kcal/mol): -1611.8158523461
Atomization enthalpy at 298.15 K (kcal/mol): -1620.705772349
Atomization free energy at 298.15 K (kcal/mol): -1495.390970031