Molecule SMILES: CCC12CC(C1)COC2
Rotational constants A, B, C (GHz): 2.98491, 1.3249, 1.15769
Dipole moment mu (Debye): 1.3794
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1191.7522
Zero-point vibrational energy (Hartree): 0.207662
Internal energy at 0 K (Hartree): -388.28703
Internal energy at 298.15 K (Hartree): -388.278538
Enthalpy at 298.15 K (Hartree): -388.277594
Free energy at 298.15 K (Hartree): -388.319873
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -2161.4252575771
Atomization energy at 298.15 K (kcal/mol): -2176.5381843331
Atomization enthalpy at 298.15 K (kcal/mol): -2189.579076371
Atomization free energy at 298.15 K (kcal/mol): -2006.037713943