Molecule SMILES: CC12COC(C#C)C1N2
Rotational constants A, B, C (GHz): 4.00141, 1.17996, 1.0295
Dipole moment mu (Debye): 1.3754
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1185.5744
Zero-point vibrational energy (Hartree): 0.147175
Internal energy at 0 K (Hartree): -401.893928
Internal energy at 298.15 K (Hartree): -401.885509
Enthalpy at 298.15 K (Hartree): -401.884565
Free energy at 298.15 K (Hartree): -401.926737
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1766.8312831431
Atomization energy at 298.15 K (kcal/mol): -1777.5466268271
Atomization enthalpy at 298.15 K (kcal/mol): -1787.62253884
Atomization free energy at 298.15 K (kcal/mol): -1644.541701714