Molecule SMILES: C#CC1=C(COC1=O)N
Rotational constants A, B, C (GHz): 2.16356, 1.80235, 0.98962
Dipole moment mu (Debye): 7.0167
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1109.0585
Zero-point vibrational energy (Hartree): 0.100385
Internal energy at 0 K (Hartree): -436.713012
Internal energy at 298.15 K (Hartree): -436.70465
Enthalpy at 298.15 K (Hartree): -436.703706
Free energy at 298.15 K (Hartree): -436.74584
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1517.314251964
Atomization energy at 298.15 K (kcal/mol): -1524.5105251761
Atomization enthalpy at 298.15 K (kcal/mol): -1532.214453169
Atomization free energy at 298.15 K (kcal/mol): -1421.522493078