Molecule SMILES: COC1CC2CC12C
Rotational constants A, B, C (GHz): 3.39154, 1.61227, 1.35044
Dipole moment mu (Debye): 1.008
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1019.2529
Zero-point vibrational energy (Hartree): 0.176246
Internal energy at 0 K (Hartree): -348.971847
Internal energy at 298.15 K (Hartree): -348.963382
Enthalpy at 298.15 K (Hartree): -348.962438
Free energy at 298.15 K (Hartree): -349.00453
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1867.8357592921
Atomization energy at 298.15 K (kcal/mol): -1880.29934305
Atomization enthalpy at 298.15 K (kcal/mol): -1891.561874582
Atomization free energy at 298.15 K (kcal/mol): -1734.845894395