Molecule SMILES: C#CC#CC1COC=N1
Rotational constants A, B, C (GHz): 5.81938, 0.71665, 0.68727
Dipole moment mu (Debye): 1.6867
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1572.8306
Zero-point vibrational energy (Hartree): 0.100735
Internal energy at 0 K (Hartree): -399.499511
Internal energy at 298.15 K (Hartree): -399.491333
Enthalpy at 298.15 K (Hartree): -399.490389
Free energy at 298.15 K (Hartree): -399.533444
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1520.0163057181
Atomization energy at 298.15 K (kcal/mol): -1527.3286680951
Atomization enthalpy at 298.15 K (kcal/mol): -1535.032596088
Atomization free energy at 298.15 K (kcal/mol): -1425.173967949