Molecule SMILES: COCC1C2CCC12
Rotational constants A, B, C (GHz): 4.65033, 1.1693, 1.1303
Dipole moment mu (Debye): 0.866
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1161.0297
Zero-point vibrational energy (Hartree): 0.177414
Internal energy at 0 K (Hartree): -348.958231
Internal energy at 298.15 K (Hartree): -348.950033
Enthalpy at 298.15 K (Hartree): -348.949089
Free energy at 298.15 K (Hartree): -348.991491
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1859.291596748
Atomization energy at 298.15 K (kcal/mol): -1871.922725409
Atomization enthalpy at 298.15 K (kcal/mol): -1883.185256941
Atomization free energy at 298.15 K (kcal/mol): -1726.663804544