Molecule SMILES: N#CC1=CC2CCC1O2
Rotational constants A, B, C (GHz): 3.70941, 1.29996, 1.22354
Dipole moment mu (Debye): 4.0444
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1040.3171
Zero-point vibrational energy (Hartree): 0.127476
Internal energy at 0 K (Hartree): -400.768022
Internal energy at 298.15 K (Hartree): -400.761241
Enthalpy at 298.15 K (Hartree): -400.760297
Free energy at 298.15 K (Hartree): -400.799322
Heat capacity at 298.15 K (cal/mol K): 26.801
Atomization energy at 0 K (kcal/mol): -1688.166754903
Atomization energy at 298.15 K (kcal/mol): -1698.132852841
Atomization enthalpy at 298.15 K (kcal/mol): -1707.022772844
Atomization free energy at 298.15 K (kcal/mol): -1578.3012241651