Molecule SMILES: COC1C(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.56779, 1.2376, 0.9123
Dipole moment mu (Debye): 1.6267
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1266.8281
Zero-point vibrational energy (Hartree): 0.12185
Internal energy at 0 K (Hartree): -437.827297
Internal energy at 298.15 K (Hartree): -437.818238
Enthalpy at 298.15 K (Hartree): -437.817294
Free energy at 298.15 K (Hartree): -437.861626
Heat capacity at 298.15 K (cal/mol K): 32.303
Atomization energy at 0 K (kcal/mol): -1588.6864981151
Atomization energy at 298.15 K (kcal/mol): -1597.222503042
Atomization enthalpy at 298.15 K (kcal/mol): -1606.112423045
Atomization free energy at 298.15 K (kcal/mol): -1480.4656684661