Molecule SMILES: COC12CC3CC1C23C
Rotational constants A, B, C (GHz): 2.51238, 1.52204, 1.25887
Dipole moment mu (Debye): 0.6406
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.1017
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1128.4735
Zero-point vibrational energy (Hartree): 0.181981
Internal energy at 0 K (Hartree): -387.03412
Internal energy at 298.15 K (Hartree): -387.025319
Enthalpy at 298.15 K (Hartree): -387.024374
Free energy at 298.15 K (Hartree): -387.067403
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -2003.064576301
Atomization energy at 298.15 K (kcal/mol): -2016.2064972881
Atomization enthalpy at 298.15 K (kcal/mol): -2028.060769807
Atomization free energy at 298.15 K (kcal/mol): -1861.3240983991