Molecule SMILES: ON=C1C2C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.66029, 1.31316, 1.24611
Dipole moment mu (Debye): 1.2622
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1008.5528
Zero-point vibrational energy (Hartree): 0.125393
Internal energy at 0 K (Hartree): -400.621017
Internal energy at 298.15 K (Hartree): -400.614449
Enthalpy at 298.15 K (Hartree): -400.613504
Free energy at 298.15 K (Hartree): -400.651914
Heat capacity at 298.15 K (cal/mol K): 27.014
Atomization energy at 0 K (kcal/mol): -1595.919794358
Atomization energy at 298.15 K (kcal/mol): -1606.019551713
Atomization enthalpy at 298.15 K (kcal/mol): -1614.908844207
Atomization free energy at 298.15 K (kcal/mol): -1485.801377493