Molecule SMILES: C1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.82341, 3.54392, 3.09148
Dipole moment mu (Debye): 1.6181
Isotropic polarizability alpha (Bohr^3): 59.06
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 534.0677
Zero-point vibrational energy (Hartree): 0.128261
Internal energy at 0 K (Hartree): -308.47332
Internal energy at 298.15 K (Hartree): -308.468643
Enthalpy at 298.15 K (Hartree): -308.467699
Free energy at 298.15 K (Hartree): -308.501404
Heat capacity at 298.15 K (cal/mol K): 19.971
Atomization energy at 0 K (kcal/mol): -1459.538870825
Atomization energy at 298.15 K (kcal/mol): -1469.936067446
Atomization enthalpy at 298.15 K (kcal/mol): -1478.234246462
Atomization free energy at 298.15 K (kcal/mol): -1359.532133986