Molecule SMILES: OCC1=NC(CO1)C#C
Rotational constants A, B, C (GHz): 3.19517, 1.07886, 0.87212
Dipole moment mu (Debye): 2.9379
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1301.2433
Zero-point vibrational energy (Hartree): 0.123197
Internal energy at 0 K (Hartree): -437.858058
Internal energy at 298.15 K (Hartree): -437.849116
Enthalpy at 298.15 K (Hartree): -437.848172
Free energy at 298.15 K (Hartree): -437.892893
Heat capacity at 298.15 K (cal/mol K): 31.588
Atomization energy at 0 K (kcal/mol): -1607.9893024641
Atomization energy at 298.15 K (kcal/mol): -1616.598725944
Atomization enthalpy at 298.15 K (kcal/mol): -1625.488645947
Atomization free energy at 298.15 K (kcal/mol): -1500.085992369