Molecule SMILES: ON=C1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.40887, 1.28707, 1.19941
Dipole moment mu (Debye): 1.4206
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1087.428
Zero-point vibrational energy (Hartree): 0.149832
Internal energy at 0 K (Hartree): -439.059568
Internal energy at 298.15 K (Hartree): -439.052208
Enthalpy at 298.15 K (Hartree): -439.051263
Free energy at 298.15 K (Hartree): -439.091397
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1734.0960211401
Atomization energy at 298.15 K (kcal/mol): -1745.4752693461
Atomization enthalpy at 298.15 K (kcal/mol): -1755.55055385
Atomization free energy at 298.15 K (kcal/mol): -1610.935457219