Molecule SMILES: N#CC1=CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.99853, 1.33028, 1.25259
Dipole moment mu (Debye): 4.0751
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 990.6679
Zero-point vibrational energy (Hartree): 0.102799
Internal energy at 0 K (Hartree): -399.534179
Internal energy at 298.15 K (Hartree): -399.527716
Enthalpy at 298.15 K (Hartree): -399.526772
Free energy at 298.15 K (Hartree): -399.565105
Heat capacity at 298.15 K (cal/mol K): 25.738
Atomization energy at 0 K (kcal/mol): -1541.77078773
Atomization energy at 298.15 K (kcal/mol): -1550.159328042
Atomization enthalpy at 298.15 K (kcal/mol): -1557.863256035
Atomization free energy at 298.15 K (kcal/mol): -1445.041530398