Molecule SMILES: CC1CC2C3OC3C12C
Rotational constants A, B, C (GHz): 2.10514, 1.85041, 1.54305
Dipole moment mu (Debye): 1.7327
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1026.4487
Zero-point vibrational energy (Hartree): 0.181821
Internal energy at 0 K (Hartree): -387.037354
Internal energy at 298.15 K (Hartree): -387.02898
Enthalpy at 298.15 K (Hartree): -387.028036
Free energy at 298.15 K (Hartree): -387.069596
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -2005.093940407
Atomization energy at 298.15 K (kcal/mol): -2018.5038077371
Atomization enthalpy at 298.15 K (kcal/mol): -2030.358707765
Atomization free energy at 298.15 K (kcal/mol): -1862.700225636