Molecule SMILES: CCOC1CC2CC12C
Rotational constants A, B, C (GHz): 3.06276, 0.9789, 0.88276
Dipole moment mu (Debye): 0.9059
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1476.6891
Zero-point vibrational energy (Hartree): 0.204363
Internal energy at 0 K (Hartree): -388.2657
Internal energy at 298.15 K (Hartree): -388.255857
Enthalpy at 298.15 K (Hartree): -388.254912
Free energy at 298.15 K (Hartree): -388.300725
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -2148.040490607
Atomization energy at 298.15 K (kcal/mol): -2162.305652704
Atomization enthalpy at 298.15 K (kcal/mol): -2175.345917233
Atomization free energy at 298.15 K (kcal/mol): -1994.022171611