Molecule SMILES: CC12CCC3C1C(O)C23
Rotational constants A, B, C (GHz): 2.90281, 1.67742, 1.24672
Dipole moment mu (Debye): 1.3412
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1059.1618
Zero-point vibrational energy (Hartree): 0.183988
Internal energy at 0 K (Hartree): -387.058548
Internal energy at 298.15 K (Hartree): -387.050655
Enthalpy at 298.15 K (Hartree): -387.049711
Free energy at 298.15 K (Hartree): -387.090236
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -2018.393366153
Atomization energy at 298.15 K (kcal/mol): -2032.1050653121
Atomization enthalpy at 298.15 K (kcal/mol): -2043.95996534
Atomization free energy at 298.15 K (kcal/mol): -1875.6520113961