Molecule SMILES: CC1OC11CC2CC2C1
Rotational constants A, B, C (GHz): 3.15064, 1.27773, 1.16292
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1167.2917
Zero-point vibrational energy (Hartree): 0.183269
Internal energy at 0 K (Hartree): -387.081432
Internal energy at 298.15 K (Hartree): -387.073225
Enthalpy at 298.15 K (Hartree): -387.072281
Free energy at 298.15 K (Hartree): -387.11402
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -2032.7532821091
Atomization energy at 298.15 K (kcal/mol): -2046.267943442
Atomization enthalpy at 298.15 K (kcal/mol): -2058.12284347
Atomization free energy at 298.15 K (kcal/mol): -1890.576685452